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p-(1-(p-Pentylphenyl)vinyl)anisole
51555-08-9 | DTXSID10199515

Searched by CAS-RN: Found 1 result for '51555-08-9'.

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Intrinsic Properties

Molecular Formula: C20H24O

Average Mass: 280.411 g/mol

Monoisotopic Mass: 280.182715 g/mol

Structural Identifiers

IUPAC Name: 1-Methoxy-4-[1-(4-pentylphenyl)ethenyl]benzene

SMILES: CCCCCC1=CC=C(C=C1)C(=C)C1=CC=C(OC)C=C1

InChI String: InChI=1S/C20H24O/c1-4-5-6-7-17-8-10-18(11-9-17)16(2)19-12-14-20(21-3)15-13-19/h8-15H,2,4-7H2,1,3H3

InChIKey: DFONJTXPBZHBAE-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/DTXSID10199515 (accessed July 22, 2018), p-(1-(p-Pentylphenyl)vinyl)anisole

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

-

6.38 (5)

-

6.45

-

5.51 to 7.39

-

Water Solubility

-

1.73e-06 (4)

-

9.68e-07

-

1.77e-07 to 4.81e-06

mol/L

Density

-

9.88e-01 (1)

- - - -

g/cm^3

Flash Point

-

171 (2)

-

171

-

164 to 178

°C

Melting Point

-

49.0 (4)

-

40.1

-

9.09e-01 to 115

°C

Boiling Point

-

362 (5)

-

367

-

312 to 404

°C

Vapor Pressure

-

3.55e-05 (4)

-

2.66e-06

-

1.01e-06 to 1.36e-04

mmHg

Viscosity

-

22.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.37 (1)

- - - - -

Henry's Law

-

8.14e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.38 (5)

6.45

5.51 to 7.39

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.45

Not Available

Not Available

NICEATM

5.92

Not Available

Available

ACD/Labs Consensus

6.65

Not Available

Not Available

ACD/Labs

7.39

Not Available

Not Available

OPERA

5.51

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.73e-06 (4)

9.68e-07

1.77e-07 to 4.81e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.77e-07 mol/L

Not Available

Not Available

NICEATM

1.07e-06 mol/L

Not Available

Available

OPERA

8.67e-07 mol/L

OPERA Model Report

Available

TEST

4.81e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.88e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.88e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

171 (2)

171

164 to 178

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

164 °C

Not Available

Not Available

TEST

178 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

49.0 (4)

40.1

9.09e-01 to 115

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

115 °C

Not Available

Not Available

NICEATM

9.09e-01 °C

Not Available

Available

OPERA

31.4 °C

OPERA Model Report

Available

TEST

48.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

362 (5)

367

312 to 404

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

371 °C

Not Available

Not Available

NICEATM

312 °C

Not Available

Available

ACD/Labs

404 °C

Not Available

Not Available

OPERA

367 °C

OPERA Model Report

Available

TEST

357 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.55e-05 (4)

2.66e-06

1.01e-06 to 1.36e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.08e-06 mmHg

Not Available

Available

ACD/Labs

2.24e-06 mmHg

Not Available

Not Available

OPERA

1.36e-04 mmHg

OPERA Model Report

Available

TEST

1.01e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

22.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

22.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.37

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.14e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.14e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

11400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.56 (1)

- - - -

days

Bioconcentration Factor

-

540 (3)

-

411

-

128 to 1080

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

11400 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.56 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

540 (3)

411

128 to 1080

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

128

Not Available

Available

OPERA

1080

OPERA Model Report

Available

TEST

411

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
p-(1-(p-Pentylphenyl)vinyl)anisole
1-Methoxy-4-[1-(4-pentylphenyl)ethenyl]benzene
Benzene, 1-methoxy-4-[1-(4-pentylphenyl)ethenyl]-
51555-08-9 Active CAS-RN
EINECS 257-280-4
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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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