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

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

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Intrinsic Properties

Molecular Formula: C15H12Br4O2

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

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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

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.

Download as:

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

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