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4-Butyldiphenylmethane
62155-44-6 | DTXSID40211214

Searched by CAS-RN: Found 1 result for '62155-44-6'.

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Intrinsic Properties

Molecular Formula: C17H20

Average Mass: 224.347 g/mol

Monoisotopic Mass: 224.156501 g/mol

Structural Identifiers

IUPAC Name: 1-Benzyl-4-butylbenzene

SMILES: CCCCC1=CC=C(CC2=CC=CC=C2)C=C1

InChI String: InChI=1S/C17H20/c1-2-3-7-15-10-12-17(13-11-15)14-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14H2,1H3

InChIKey: ARJKSHMGOYNHJT-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/DTXSID40211214 (accessed June 21, 2018), 4-Butyldiphenylmethane

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

-

5.66 (5)

-

5.68

-

4.83 to 6.26

-

Water Solubility

-

1.53e-06 (4)

-

1.55e-06

-

5.65e-07 to 2.47e-06

mol/L

Density

-

9.56e-01 (2)

-

9.56e-01

-

9.56e-01 to 9.57e-01

g/cm^3

Flash Point

-

153 (2)

-

153

-

148 to 158

°C

Melting Point

-

36.4 (4)

-

28.7

-

12.6 to 75.6

°C

Boiling Point

-

310 (5)

-

317

-

273 to 328

°C

Surface Tension

-

35.0 (2)

-

35.0

-

34.1 to 35.9

dyn/cm

Thermal Conductivity

-

133 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.33e-03 (4)

-

4.53e-04

-

1.60e-04 to 4.25e-03

mmHg

Viscosity

-

13.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.32 (1)

- - - - -

Henry's Law

-

7.91e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

74.4 (1)

- - - -

cm^3

Molar Volume

-

235 (1)

- - - -

cm^3

Polarizability

-

29.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.66 (5)

5.68

4.83 to 6.26

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.04

Not Available

Not Available

NICEATM

5.68

Not Available

Available

ACD/Labs Consensus

5.52

Not Available

Not Available

ACD/Labs

6.26

Not Available

Not Available

OPERA

4.83

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.53e-06 (4)

1.55e-06

5.65e-07 to 2.47e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.02e-06 mol/L

Not Available

Not Available

NICEATM

5.65e-07 mol/L

Not Available

Available

OPERA

2.47e-06 mol/L

OPERA Model Report

Available

TEST

2.08e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.56e-01 (2)

9.56e-01

9.56e-01 to 9.57e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.56e-01 g/cm^3

Not Available

Not Available

TEST

9.57e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

153 (2)

153

148 to 158

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

158 °C

Not Available

Not Available

TEST

148 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

36.4 (4)

28.7

12.6 to 75.6

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

75.6 °C

Not Available

Not Available

NICEATM

15.3 °C

Not Available

Available

OPERA

42.0 °C

OPERA Model Report

Available

TEST

12.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

310 (5)

317

273 to 328

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

328 °C

Not Available

Not Available

NICEATM

273 °C

Not Available

Available

ACD/Labs

326 °C

Not Available

Not Available

OPERA

305 °C

OPERA Model Report

Available

TEST

317 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.0 (2)

35.0

34.1 to 35.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.9 dyn/cm

Not Available

Not Available

TEST

34.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

133 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

133 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.33e-03 (4)

4.53e-04

1.60e-04 to 4.25e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.60e-04 mmHg

Not Available

Available

ACD/Labs

4.12e-04 mmHg

Not Available

Not Available

OPERA

4.25e-03 mmHg

OPERA Model Report

Available

TEST

4.94e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

13.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

13.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.32

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.91e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.91e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

74.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

235 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

235 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2930 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.10e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.60 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.36 (1)

- - - -

days

Bioconcentration Factor

-

946 (3)

-

766

-

526 to 1540

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2930 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2930 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.10e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.10e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.60 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

946 (3)

766

526 to 1540

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

766

Not Available

Available

OPERA

1540

OPERA Model Report

Available

TEST

526

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Butyldiphenylmethane
1-Benzyl-4-butylbenzene
Benzene, 1-butyl-4-(phenylmethyl)-
62155-44-6 Active 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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