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1-Phenylethenyl acetate
2206-94-2 | DTXSID0051865

Searched by CAS-RN: Found 1 result for '2206-94-2'.

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Intrinsic Properties

Molecular Formula: C10H10O2

Average Mass: 162.188 g/mol

Monoisotopic Mass: 162.068080 g/mol

Structural Identifiers

IUPAC Name: 1-Phenylethenyl acetate

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

InChI String: InChI=1S/C10H10O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-7H,1H2,2H3

InChIKey: HWCUCNKPBMGSSC-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/DTXSID0051865 (accessed July 21, 2018), 1-Phenylethenyl acetate

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

-

2.46 (5)

-

2.49

-

2.06 to 2.89

-

Water Solubility

-

1.88e-02 (4)

-

2.95e-03

-

2.21e-03 to 6.72e-02

mol/L

Density

-

1.05 (2)

-

1.05

-

1.05 to 1.06

g/cm^3

Flash Point

-

86.5 (2)

-

86.5

-

84.0 to 89.0

°C

Melting Point

-

2.47 (4)

-

3.83

-

-4.99 to 7.19

°C

Boiling Point

-

235 (5)

-

237

-

218 to 248

°C

Surface Tension

-

34.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.93e-01 (4)

-

3.61e-02

-

1.08e-02 to 6.89e-01

mmHg

Viscosity

-

2.99 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.07 (1)

- - - - -

Henry's Law

-

2.67e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

46.9 (1)

- - - -

cm^3

Molar Volume

-

155 (1)

- - - -

cm^3

Polarizability

-

18.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.46 (5)

2.49

2.06 to 2.89

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.49

Not Available

Not Available

NICEATM

2.09

Not Available

Available

ACD/Labs Consensus

2.78

Not Available

Not Available

ACD/Labs

2.89

Not Available

Not Available

OPERA

2.06

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.88e-02 (4)

2.95e-03

2.21e-03 to 6.72e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.07e-03 mol/L

Not Available

Not Available

NICEATM

6.72e-02 mol/L

Not Available

Available

TEST

2.21e-03 mol/L

TEST Report

Not Available

OPERA

2.83e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.05 (2)

1.05

1.05 to 1.06

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.05 g/cm^3

Not Available

Not Available

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

86.5 (2)

86.5

84.0 to 89.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.0 °C

Not Available

Not Available

TEST

89.0 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

2.47 (4)

3.83

-4.99 to 7.19

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.87 °C

Not Available

Not Available

NICEATM

6.79 °C

Not Available

Available

TEST

7.19 °C

TEST Report

Not Available

OPERA

-4.99 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

235 (5)

237

218 to 248

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

228 °C

Not Available

Not Available

NICEATM

218 °C

Not Available

Available

ACD/Labs

248 °C

Not Available

Not Available

TEST

237 °C

TEST Report

Not Available

OPERA

245 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.93e-01 (4)

3.61e-02

1.08e-02 to 6.89e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.89e-01 mmHg

Not Available

Available

ACD/Labs

2.55e-02 mmHg

Not Available

Not Available

TEST

1.08e-02 mmHg

TEST Report

Not Available

OPERA

4.67e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.99 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.99 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.07

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.67e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.67e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

46.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

155 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.32e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.30 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.09e-01 (1)

- - - -

days

Bioconcentration Factor

-

9.38 (3)

-

8.03

-

2.35 to 17.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.32e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.32e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.30 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.30 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.09e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.09e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9.38 (3)

8.03

2.35 to 17.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.35

Not Available

Available

TEST

17.7

TEST Report

Not Available

OPERA

8.03

OPERA Model Report

Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Phenylethenyl acetate
Benzenemethanol, alpha-methylene-, acetate
2206-94-2 Active CAS-RN
alpha-Acetoxystyrene
Benzyl alcohol, alpha-methylene-, acetate
EINECS 218-620-7
Ethenol, 1-phenyl-, acetate
NSC 19194
1-Phenylvinyl acetate
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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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