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Ethyl diphenylacetate
3468-99-3 | DTXSID80188234

Searched by CAS-RN: Found 1 result for '3468-99-3'.

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Intrinsic Properties

Molecular Formula: C16H16O2

Average Mass: 240.302 g/mol

Monoisotopic Mass: 240.115030 g/mol

Structural Identifiers

IUPAC Name: Ethyl diphenylacetate

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

InChI String: InChI=1S/C16H16O2/c1-2-18-16(17)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3

InChIKey: PYPHPZOQIVEWHN-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/DTXSID80188234 (accessed May 21, 2018), Ethyl diphenylacetate

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

-

3.81 (5)

-

4.21

-

2.77 to 4.31

-

Water Solubility

-

2.58e-04 (4)

-

2.64e-04

-

2.85e-05 to 4.73e-04

mol/L

Density

-

1.08 (1)

- - - -

g/cm^3

Flash Point

-

141 (2)

-

141

-

131 to 151

°C

Melting Point

-

57.0 (4)

-

51.8

-

44.4 to 79.8

°C

Boiling Point

-

328 (5)

-

336

-

285 to 349

°C

Surface Tension

-

39.5 (1)

- - - -

dyn/cm

Thermal Conductivity

-

138 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.08e-05 (4)

-

4.36e-05

-

6.81e-06 to 1.09e-04

mmHg

Viscosity

-

14.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.49 (1)

- - - - -

Henry's Law

-

2.58e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.81 (5)

4.21

2.77 to 4.31

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.21

Not Available

Not Available

NICEATM

2.77

Not Available

Available

ACD/Labs Consensus

4.31

Not Available

Not Available

ACD/Labs

4.24

Not Available

Not Available

OPERA

3.54

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.58e-04 (4)

2.64e-04

2.85e-05 to 4.73e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.85e-05 mol/L

Not Available

Not Available

NICEATM

4.42e-04 mol/L

Not Available

Available

OPERA

8.70e-05 mol/L

OPERA Model Report

Available

TEST

4.73e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.08 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

141 (2)

141

131 to 151

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

131 °C

Not Available

Not Available

TEST

151 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

57.0 (4)

51.8

44.4 to 79.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

79.8 °C

Not Available

Not Available

NICEATM

44.4 °C

Not Available

Available

OPERA

47.2 °C

OPERA Model Report

Available

TEST

56.5 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

328 (5)

336

285 to 349

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

336 °C

Not Available

Not Available

NICEATM

285 °C

Not Available

Available

ACD/Labs

337 °C

Not Available

Not Available

OPERA

349 °C

OPERA Model Report

Available

TEST

334 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

39.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

138 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.08e-05 (4)

4.36e-05

6.81e-06 to 1.09e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.87e-05 mmHg

Not Available

Available

ACD/Labs

1.09e-04 mmHg

Not Available

Not Available

OPERA

5.86e-05 mmHg

OPERA Model Report

Available

TEST

6.81e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

14.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

14.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.58e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.58e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

787 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.44e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.66 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.26e-01 (1)

- - - -

days

Bioconcentration Factor

-

162 (3)

-

78.3

-

57.6 to 350

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

787 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

787 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.44e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.44e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.66 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.26e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.26e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

162 (3)

78.3

57.6 to 350

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

57.6

Not Available

Available

OPERA

350

OPERA Model Report

Available

TEST

78.3

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethyl diphenylacetate
Benzeneacetic acid, alpha-phenyl-, ethyl ester
3468-99-3 Active CAS-RN
UNII-WQ89QF16O3 FDA Registry Number
Acetic acid, diphenyl-, ethyl ester
Diphenylacetic acid ethyl ester
Ethyl 2,2-diphenylacetate
NSC-17496
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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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