Tetrabromophenolphthalein ethyl ester
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Tetrabromophenolphthalein ethyl ester
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CAS No:
1176-74-5
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Formula:
C22H14Br4O4
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Chemical Name:
Tetrabromophenolphthalein ethyl ester
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Synonyms:
Benzoic acid,2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-,ethyl ester;o-Toluic acid,α-(3,5-dibromo-4-hydroxyphenyl)-α-(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)-,ethyl ester;Phenolphthalein,3′,3′′,5′,5′′-tetrabromo-,ethyl ester;Bromophthalein Margenta E;Tetrabromophenolphthalein ethyl ester;3′,3′′,5′,5′′-Tetrabromophenolphthalein ethyl ester;Ethyl tetrabromophenolphthalein;NSC 16214;Chromoionophore VIII;117882-09-4;136963-99-0
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CAS No:
Tetrabromophenolphthalein ethyl ester Basic Attributes
661.960
661.96
214-645-2
6D91NS781O
16214
DTXSID5044520
Yellow crystals from benzene
2918990090
Characteristics
63.60000
6.96
2.0±0.1 g/cm3
208-211ºC
619.9±55.0 °C at 760 mmHg
328.7±31.5 °C
1.707
In water, 3.6X10-3 mg/L at 25 deg C (est)
Keep container tightly closed in a dry and well-ventilated place. Light sensitive. Store under inert gas. Air sensitive. Air and light sensitive.
1.2X10-14 mm Hg at 25 deg C (est)
Henry's Law constant = 9.8X10-17 atm-cu m/mol at 25 °C (est)
pKa = 4.5 (est)
Safety Information
NONH for all modes of transport
3
S22-S24/25
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.|Observe all federal, state, and local environmental regulations.
Materials to avoid: Strong oxidizing agents.
Respiratory protection: Respiratory protection is not required. Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).|Hand protection: For prolonged or repeated contact use protective gloves.|Eye protection: Safety glasses.|Provide appropriate exhaust ventilation at places where dust is formed. Normal measures for preventive fire protection.
Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.|Special protective equipment for fire-fighters: Wear self contained breathing apparatus for fire fighting if necessary.
SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a POTW is acceptable only after review by the governing authority. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must meet Hazardous Material Criteria for disposal.|Personal precauitions: Avoid dust formation.|Environmental precautions: Do not let product enter drains.|Methods for cleaning up: Sweep up and shovel. Keep in suitable, closed containers for disposal.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.|SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.|In case of skin contact: Wash off with soap and plenty of water.|In case of eye contact: Flush eyes with water as a precaution.
May cause respiratory tract irritation. May be harmful if absorbed through skin. May cause skin irritation. May cause eye irritation.
Toxicity
Bromophthalein Magenta E's production and use as a pH indicator(1) may result in its release to the environment through various waste streams(SRC).
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 3.2X10+5(SRC), determined from a structure estimation method(2), indicates that Bromophthalein Magenta E is expected to be immobile in soil(SRC). The estimated pKa of Bromophthalein Magenta E is 4.5(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4). Volatilization of Bromophthalein Magenta E from moist soil surfaces is not expected to be an important fate process(SRC) given the pKa(3). Bromophthalein Magenta E is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.2X10-15 mm Hg(SRC), determined from a fragment constant method(5).Biodegradation data were not available(SRC, 2009).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 3.2X10+5(SRC), determined from a structure estimation method(2), indicates that Bromophthalein Magenta E is expected to adsorb to suspended solids and sediment(SRC). A estimated pKa of 4.5(3) indicates Bromophthalein Magenta E will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(4). According to a classification scheme(5), an estimated BCF of 7,700(SRC), from an estimated log Kow of 6.4(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC). Hydrolysis is not expected to be an important process(SRC) based on estimated hydrolysis half-lives of 5.8 years and 210 days at pHs 7 and 8, respectively(8). Biodegradation data were not available(SRC, 2009).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), Bromophthalein Magenta E, which has an estimated vapor pressure of 1.2X10-14 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase Bromophthalein Magenta E may be removed from the air by wet or dry deposition(SRC). Bromophthalein Magenta E contains chromophores that absorb at wavelengths >290 nm(3) and therefore may be susceptible to direct photolysis by sunlight(SRC).
A base-catalyzed second-order hydrolysis rate constant of 3.8X10-2 L/mole-sec(SRC) was estimated using a structure estimation method(1); this corresponds to half-lives of 5.8 years and 210 days at pH values of 7 and 8, respectively(1). Bromophthalein Magenta E contains chromophores that absorb at wavelengths >290 nm(2) and therefore may be susceptible to direct photolysis by sunlight(SRC).
An estimated BCF of 7700 was calculated in fish for Bromophthalein Magenta E(SRC), using an estimated log Kow of 6.4(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC).
Using a structure estimation method based on molecular connectivity indices(1), the Koc of Bromophthalein Magenta E can be estimated to be 3.2X10+5(SRC). According to a classification scheme(2), this estimated Koc value suggests that Bromophthalein Magenta E is expected to be immobile in soil. The estimated pKa of Bromophthalein Magenta E is 4.5(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
An estimated pKa of 4.5(1) indicates Bromophthalein Magenta E will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces or moist soil is not expected to be an important fate process(2). Bromophthalein Magenta E is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.2X10-15 mm Hg(SRC), determined from a fragment constant method(3).
Occupational exposure to Bromophthalein Magenta E may occur through dermal contact with this compound at workplaces where Bromophthalein Magenta E is produced or used. (SRC)
Drug Information
/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Poisons A and B/|/SRP:/ Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poisons A and B/|/SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Positive-pressure ventilation techniques with a bag valve mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Consider administering a beta agonist such as albuterol for severe bronchospasm ... . Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam or lorazepam ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poisons A and B/
TBPPE
Tetrabromophenolphthalein ethyl ester Use and Manufacturing
pH indicator
Benzoic acid, 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-, ethyl ester: ACTIVE
Computed Properties
Molecular Weight:662.0
XLogP3:7.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:661.75846
Monoisotopic Mass:657.76256
Topological Polar Surface Area:63.6
Heavy Atom Count:30
Complexity:752
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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