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1,1'-Biphenyl, 4,4'-bis[2-(2,5-dimethylphenyl)ethenyl]-
72814-85-8 | DTXSID9072606

Searched by CAS-RN: Found 1 result for '72814-85-8'.

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Intrinsic Properties

Molecular Formula: C32H30

Average Mass: 414.592 g/mol

Monoisotopic Mass: 414.234751 g/mol

Structural Identifiers

IUPAC Name: 4,4'-Bis[2-(2,5-dimethylphenyl)ethenyl]-1,1'-biphenyl

SMILES: CC1=CC(C=CC2=CC=C(C=C2)C2=CC=C(C=CC3=C(C)C=CC(C)=C3)C=C2)=C(C)C=C1

InChI String: InChI=1S/C32H30/c1-23-5-7-25(3)31(21-23)19-13-27-9-15-29(16-10-27)30-17-11-28(12-18-30)14-20-32-22-24(2)6-8-26(32)4/h5-22H,1-4H3

InChIKey: AMDSCXLLKXHWOJ-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/DTXSID9072606 (accessed May 25, 2018), 1,1'-Biphenyl, 4,4'-bis[2-(2,5-dimethylphenyl)ethenyl]-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

9.44 (5)

-

9.27

-

7.78 to 11.0

-

Water Solubility

-

1.02e-06 (4)

-

8.37e-09

-

2.38e-12 to 4.06e-06

mol/L

Density

-

1.05 (2)

-

1.05

-

1.02 to 1.07

g/cm^3

Flash Point

-

266 (2)

-

266

-

229 to 302

°C

Melting Point

-

190 (4)

-

193

-

137 to 237

°C

Boiling Point

-

491 (5)

-

513

-

381 to 572

°C

Surface Tension

-

45.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.35e-06 (4)

-

7.45e-09

-

1.62e-12 to 1.34e-05

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

6.30e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

145 (1)

- - - -

cm^3

Molar Volume

-

386 (1)

- - - -

cm^3

Polarizability

-

57.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.44 (5)

9.27

7.78 to 11.0

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

11.0

Not Available

Not Available

NICEATM

7.78

Not Available

Available

ACD/Labs Consensus

9.27

Not Available

Not Available

ACD/Labs

11.0

Not Available

Not Available

OPERA

8.11

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.02e-06 (4)

8.37e-09

2.38e-12 to 4.06e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.38e-12 mol/L

Not Available

Not Available

NICEATM

9.75e-09 mol/L

Not Available

Available

OPERA

4.06e-06 mol/L

OPERA Model Report

Available

TEST

7.00e-09 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.05 (2)

1.05

1.02 to 1.07

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.02 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

266 (2)

266

229 to 302

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

302 °C

Not Available

Not Available

TEST

229 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

190 (4)

193

137 to 237

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

237 °C

Not Available

Not Available

NICEATM

161 °C

Not Available

Available

OPERA

226 °C

OPERA Model Report

Available

TEST

137 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

491 (5)

513

381 to 572

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

553 °C

Not Available

Not Available

NICEATM

381 °C

Not Available

Available

ACD/Labs

572 °C

Not Available

Not Available

OPERA

437 °C

OPERA Model Report

Available

TEST

513 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.35e-06 (4)

7.45e-09

1.62e-12 to 1.34e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.34e-05 mmHg

Not Available

Available

ACD/Labs

1.62e-12 mmHg

Not Available

Not Available

OPERA

1.21e-09 mmHg

OPERA Model Report

Available

TEST

1.37e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.30e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.30e-07 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

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

386 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

386 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

57.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

52600 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.64e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

43.8 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.20 (1)

- - - -

days

Bioconcentration Factor

-

4000 (3)

-

4880

-

195 to 6910

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

52600 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

52600 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.64e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

43.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

43.8 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.20 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4000 (3)

4880

195 to 6910

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6910

Not Available

Available

OPERA

4880

OPERA Model Report

Available

TEST

195

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,1'-Biphenyl, 4,4'-bis[2-(2,5-dimethylphenyl)ethenyl]-
4,4'-Bis[2-(2,5-dimethylphenyl)ethenyl]-1,1'-biphenyl
Benzene, 1,1'-([1,1'-biphenyl]-4,4'-diyldi-2,1-ethenediyl)bis[2,5-dimethyl-
72814-85-8 Active CAS-RN
EINECS 276-866-0
87244-42-6 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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