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3,3',5,5'-Tetrabromobisphenol A
79-94-7 | DTXSID1026081

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID1026081'.

Wikipedia

Intrinsic Properties

Molecular Formula: C₁₅H₁₂Br4O₂

Find All Chemicals

Average Mass: 543.875 g/mol

Monoisotopic Mass: 539.757082 g/mol

Structural Identifiers

IUPAC Name: 4,4'-(Propane-2,2-diyl)bis(2,6-dibromophenol)

SMILES: CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1

InChI String: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

InChIKey: VEORPZCZECFIRK-UHFFFAOYSA-N

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Structural Skeleton Full Structure

Presence in Lists

Record Information

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID1026081 (accessed April 26, 2018), 3,3',5,5'-Tetrabromobisphenol A

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Quality Control Notes

No Quality Control Notes.

Property	Average		Median		Range		Unit
	Experimental	Predicted	Experimental	Predicted	Experimental	Predicted
LogP: Octanol-Water	-	6.67 (5)	-	6.80	-	5.39 to 7.29	-
Water Solubility	-	1.43e-05 (4)	-	7.39e-07	-	1.84e-09 to 5.56e-05	mol/L
Density	-	2.22 (2)	-	2.22	-	2.06 to 2.37	g/cm^3
Flash Point	-	230 (2)	-	230	-	207 to 253	°C
Melting Point	181 (5)	200 (4)	181	202	180 to 181	174 to 220	°C
Boiling Point	-	447 (5)	-	441	-	417 to 486	°C
Surface Tension	-	55.6 (1)	-	-	-	-	dyn/cm
Thermal Conductivity	-	122 (1)	-	-	-	-	mW/(m*K)
Vapor Pressure	-	3.95e-08 (4)	-	8.41e-09	-	1.54e-11 to 1.41e-07	mmHg
LogKoa: Octanol-Air	-	9.34 (1)	-	-	-	-	-
Henry's Law	-	1.15e-08 (1)	-	-	-	-	atm-m3/mole
Index of Refraction	-	1.67 (1)	-	-	-	-	-
Molar Refractivity	-	98.9 (1)	-	-	-	-	cm^3
Molar Volume	-	264 (1)	-	-	-	-	cm^3
Polarizability	-	39.2 (1)	-	-	-	-	Å^3

LogP: Octanol-Water
	Average	Median	Range
Experimental	-	-	-
Predicted	6.67 (5)	6.80	5.39 to 7.29

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	7.20	Not Available	Not Available
NICEATM	5.39	Not Available	Available
ACD/Labs Consensus	6.80	Not Available	Not Available
ACD/Labs	7.29	Not Available	Not Available
OPERA	6.66	OPERA Model Report	Available

Water Solubility
	Average	Median	Range
Experimental	-	-	-
Predicted	1.43e-05 (4)	7.39e-07	1.84e-09 to 5.56e-05

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	1.84e-09 mol/L	Not Available	Not Available
NICEATM	1.43e-06 mol/L	Not Available	Available
TEST	4.90e-08 mol/L	TEST Report	Not Available
OPERA	5.56e-05 mol/L	OPERA Model Report	Available

Density
	Average	Median	Range
Experimental	-	-	-
Predicted	2.22 (2)	2.22	2.06 to 2.37

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	2.06 g/cm^3	Not Available	Not Available
TEST	2.37 g/cm^3	TEST Report	Not Available

Flash Point
	Average	Median	Range
Experimental	-	-	-
Predicted	230 (2)	230	207 to 253

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	207 °C	Not Available	Not Available
TEST	253 °C	TEST Report	Not Available

Melting Point
	Average	Median	Range
Experimental	181 (5)	181	180 to 181
Predicted	200 (4)	202	174 to 220

Experimental
Source	Result
Jean-Claude Bradley Open Melting Point Dataset	181 °C
TCI	180 °C
Alfa Aesar	181 °C
Alfa Aesar	181 °C
PhysPropNCCT	181 °C
Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	206 °C	Not Available	Not Available
NICEATM	199 °C	Not Available	Available
TEST	220 °C	TEST Report	Not Available
OPERA	174 °C	OPERA Model Report	Available

Boiling Point
	Average	Median	Range
Experimental	-	-	-
Predicted	447 (5)	441	417 to 486

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	486 °C	Not Available	Not Available
NICEATM	441 °C	Not Available	Available
ACD/Labs	418 °C	Not Available	Not Available
TEST	472 °C	TEST Report	Not Available
OPERA	417 °C	OPERA Model Report	Available

Surface Tension
	Average	Median	Range
Experimental	-	-	-
Predicted	55.6 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	55.6 dyn/cm	Not Available	Not Available

Thermal Conductivity
	Average	Median	Range
Experimental	-	-	-
Predicted	122 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
TEST	122 mW/(m*K)	TEST Report	Not Available

Vapor Pressure
	Average	Median	Range
Experimental	-	-	-
Predicted	3.95e-08 (4)	8.41e-09	1.54e-11 to 1.41e-07

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	1.54e-11 mmHg	Not Available	Available
ACD/Labs	1.41e-07 mmHg	Not Available	Not Available
TEST	1.15e-08 mmHg	TEST Report	Not Available
OPERA	5.29e-09 mmHg	OPERA Model Report	Available

LogKoa: Octanol-Air
	Average	Median	Range
Experimental	-	-	-
Predicted	9.34 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	9.34	OPERA Model Report	Available

Henry's Law
	Average	Median	Range
Experimental	-	-	-
Predicted	1.15e-08 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.15e-08 atm-m3/mole	OPERA Model Report	Available

Index of Refraction
	Average	Median	Range
Experimental	-	-	-
Predicted	1.67 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	1.67	Not Available	Not Available

Molar Refractivity
	Average	Median	Range
Experimental	-	-	-
Predicted	98.9 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	98.9 cm^3	Not Available	Not Available

Molar Volume
	Average	Median	Range
Experimental	-	-	-
Predicted	264 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	264 cm^3	Not Available	Not Available

Polarizability
	Average	Median	Range
Experimental	-	-	-
Predicted	39.2 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	39.2 Å^3	Not Available	Not Available

Property	Average		Median		Range		Unit
	Experimental	Predicted	Experimental	Predicted	Experimental	Predicted
Soil Adsorp. Coeff.	-	128000 (1)	-	-	-	-	L/kg
Atmos. Hydroxylation Rate	-	1.63e-11 (1)	-	-	-	-	cm3/molecule*sec
Biodeg. Half-Life	-	64.4 (1)	-	-	-	-	days
Fish Biotrans. Half-Life (Km)	-	8.42e-01 (1)	-	-	-	-	days
Bioconcentration Factor	269 (1)	434 (3)	-	246	269	216 to 841	-

Soil Adsorp. Coeff.
	Average	Median	Range
Experimental	-	-	-
Predicted	128000 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	128000 L/kg	OPERA Model Report	Available

Atmos. Hydroxylation Rate
	Average	Median	Range
Experimental	-	-	-
Predicted	1.63e-11 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.63e-11 cm3/molecule*sec	OPERA Model Report	Available

Biodeg. Half-Life
	Average	Median	Range
Experimental	-	-	-
Predicted	64.4 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	64.4 days	OPERA Model Report	Available

Fish Biotrans. Half-Life (Km)
	Average	Median	Range
Experimental	-	-	-
Predicted	8.42e-01 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	8.42e-01 days	OPERA Model Report	Available

Bioconcentration Factor
	Average	Median	Range
Experimental	269 (1)	-	269
Predicted	434 (3)	246	216 to 841

Experimental
Source	Result
PhysPropNCCT	269
Predicted
Source	Result	Calculation Details	QMRF
NICEATM	216	Not Available	Available
TEST	246	TEST Report	Not Available
OPERA	841	OPERA Model Report	Available

Found 60 synonyms

Legend:
Valid Synonyms
Good Synonyms
Other Synonyms

3,3',5,5'-Tetrabromobisphenol A

4,4'-(Propane-2,2-diyl)bis(2,6-dibromophenol)

Phenol, 4,4'-(1-methylethylidene)bis[2,6-dibromo-

79-94-7 Active CAS-RN

TBBPA

Phenol, 4,4'-(1-methylethylidene)bis[2,6-dibromo-

2, 2-Bis (4'-hydroxy-3',-5'-dibromophenyl) propane

2,2',6,6'-Tetrabrom-4,4'-isopropylidendiphenol

2,2',6,6'-tetrabromo-4,4'-isopropilidendifenol

2,2',6,6'-tetrabromo-4,4'-isopropylidenediphenol

2,2',6,6'-Tetrabromobisphenol A

2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane

2,2-Bis(4-hydroxy-3,5-dibromophenyl)propane

3,5,3',5'-Tetrabromobisphenol A

4,4'-(1-Methylethylidene)bis[2,6-dibromophenol]

4,4'-Isopropylidenebis[2,6-dibromophenol]

BIS(PHENOL, 2,6-DIBROMO), 4,4'-(1-METHYLETHYLIDENE)

BISPHENOL A, TETRABROMO-

BISPHENOL, 4,4'-(1-METHYLETHYLIDENE)TETRABROMO-

Bromdian

Fire Guard 2000

Firemaster BP 4A

NSC 59775

Phenol, 4,4'-isopropylidenebis[2,6-dibromo-

Saytex CP 2000

Saytex RB 100

Saytex RB 100PC

Tetrabromobisphenol A

TETRABROMOBISPHENOL-A

Tetrabromodian

Tetrabromodiphenylolpropane

EINECS 201-236-9

Great Lakes BA-59P

4,4'-Isopropylylidenebis(2,6-dibromophenol)

Phenol, 4,4'-isopropylidenebis(2,6-dibromo-

Tetrabromodiphenylopropane

Tetrabromo-4,4'-isopropylidenediphenol

UNII-FQI02RFC3A FDA Registry Number

FLAME CUT 120G

2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol

2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxyphenyl)-1-methylethyl]phenol

2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenol

2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

4,4'-(1-Methylethylidene)bis(2,6-dibromophenol)

4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol

4,4'-Isopropylidenebis(2,6-dibromophenol)

25639-54-7 Alternate CAS-RN

26446-62-8 Alternate CAS-RN

121839-52-9 Alternate CAS-RN

107719-55-1 Deleted CAS-RN

108608-60-2 Deleted CAS-RN

110670-65-0 Deleted CAS-RN

124779-54-0 Deleted CAS-RN

131891-38-8 Deleted CAS-RN

186673-39-2 Deleted CAS-RN

224951-26-2 Deleted CAS-RN

30496-13-0 Deleted CAS-RN

51253-31-7 Deleted CAS-RN

7300-23-4 Deleted CAS-RN

76341-26-9 Deleted CAS-RN

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Toxics Release Inventory

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

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TSV Excel

192nd highest exposure

Exposure Predictions (mg/kg-bw/day)

	Median	95th Percentile
Ages 6-11	8.81e-05	6.26e-03
Ages 12-19	3.37e-05	2.85e-03
Ages 20-65	3.46e-05	2.50e-03
Ages 65+	2.15e-05	2.72e-03
BMI > 30	2.36e-05	2.45e-03
BMI < 30	3.20e-05	2.82e-03
Repro. Age Females	1.83e-05	2.33e-03
Females	2.40e-05	1.50e-03
Males	3.95e-05	2.91e-03
Total	3.57e-05	3.39e-03

ToxCast: Summary
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Mass	Relative Abundance

3,3',5,5'-Tetrabromobisphenol A
79-94-7 | DTXSID1026081

Wikipedia

Intrinsic Properties

Structural Identifiers

Presence in Lists

Record Information

Quality Control Notes

Found 60 synonyms

Toxics Release Inventory

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions (mg/kg-bw/day)

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Chemistry Dashboard ❘ NORMANEWS

3,3',5,5'-Tetrabromobisphenol A 79-94-7 | DTXSID1026081

Wikipedia

Intrinsic Properties

Structural Identifiers

Linked Substances

Presence in Lists

Record Information

Quality Control Notes

Found 60 synonyms

Toxics Release Inventory

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions (mg/kg-bw/day)

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

3,3',5,5'-Tetrabromobisphenol A
79-94-7 | DTXSID1026081