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2,4-Diphenyl-1-butene
16606-47-6 | DTXSID50168068

Searched by CAS-RN: Found 1 result for '16606-47-6'.

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Intrinsic Properties

Molecular Formula: C16H16

Average Mass: 208.304 g/mol

Monoisotopic Mass: 208.125201 g/mol

Structural Identifiers

IUPAC Name: 1,1'-(But-1-ene-2,4-diyl)dibenzene

SMILES: C=C(CCC1=CC=CC=C1)C1=CC=CC=C1

InChI String: InChI=1S/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2

InChIKey: PWSZACWUDDFZMQ-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/DTXSID50168068 (accessed May 21, 2018), 2,4-Diphenyl-1-butene

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.04 (5)

-

5.09

-

4.40 to 5.64

-

Water Solubility

-

8.31e-06 (4)

-

5.80e-06

-

2.90e-06 to 1.87e-05

mol/L

Density

-

9.82e-01 (2)

-

9.82e-01

-

0.98 to 9.83e-01

g/cm^3

Flash Point

-

137 (2)

-

137

-

129 to 145

°C

Melting Point

-

14.4 (4)

-

8.05

-

-0.941 to 42.3

°C

Boiling Point

-

298 (5)

-

302

-

272 to 310

°C

Surface Tension

-

37.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.18e-03 (4)

-

1.35e-03

-

5.91e-04 to 5.42e-03

mmHg

Viscosity

-

8.30 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.38 (1)

- - - - -

Henry's Law

-

1.31e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

69.6 (1)

- - - -

cm^3

Molar Volume

-

212 (1)

- - - -

cm^3

Polarizability

-

27.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.04 (5)

5.09

4.40 to 5.64

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.64

Not Available

Not Available

NICEATM

4.40

Not Available

Available

ACD/Labs Consensus

5.09

Not Available

Not Available

ACD/Labs

5.19

Not Available

Not Available

OPERA

4.90

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.31e-06 (4)

5.80e-06

2.90e-06 to 1.87e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.90e-06 mol/L

Not Available

Not Available

NICEATM

4.69e-06 mol/L

Not Available

Available

OPERA

6.91e-06 mol/L

OPERA Model Report

Available

TEST

1.87e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.82e-01 (2)

9.82e-01

0.98 to 9.83e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

0.98 g/cm^3

Not Available

Not Available

TEST

9.83e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

137 (2)

137

129 to 145

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 °C

Not Available

Not Available

TEST

129 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

14.4 (4)

8.05

-0.941 to 42.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

42.3 °C

Not Available

Not Available

NICEATM

-0.941 °C

Not Available

Available

TEST

14.6 °C

TEST Report

Not Available

OPERA

1.46 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

298 (5)

302

272 to 310

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

310 °C

Not Available

Not Available

NICEATM

272 °C

Not Available

Available

ACD/Labs

309 °C

Not Available

Not Available

TEST

296 °C

TEST Report

Not Available

OPERA

302 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.18e-03 (4)

1.35e-03

5.91e-04 to 5.42e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.91e-04 mmHg

Not Available

Available

ACD/Labs

1.20e-03 mmHg

Not Available

Not Available

TEST

1.50e-03 mmHg

TEST Report

Not Available

OPERA

5.42e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.30 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.30 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.31e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

69.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

212 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

212 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

924 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.50e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.3 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.17 (1)

- - - -

days

Bioconcentration Factor

-

599 (3)

-

721

-

304 to 772

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

924 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

924 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.50e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.50e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.3 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.17 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

599 (3)

721

304 to 772

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

304

Not Available

Available

TEST

721

TEST Report

Not Available

OPERA

772

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,4-Diphenyl-1-butene
1,1'-(But-1-ene-2,4-diyl)dibenzene
Benzene, 1,1'-(1-methylene-1,3-propanediyl)bis-
16606-47-6 Active CAS-RN
UNII-557SU9B24T FDA Registry Number
alpha-Phenethylstyrene
1-Butene, 2,4-diphenyl-
Benzene, 1,1'-(1-methylene-1,3-propanediyl)bis-
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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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