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Benzyl diphenylphosphinate
5573-42-2 | DTXSID90204277

Searched by CAS-RN: Found 1 result for '5573-42-2'.

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Intrinsic Properties

Molecular Formula: C19H17O2P

Average Mass: 308.317 g/mol

Monoisotopic Mass: 308.096617 g/mol

Structural Identifiers

IUPAC Name: Benzyl diphenylphosphinate

SMILES: O=P(OCC1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI String: InChI=1S/C19H17O2P/c20-22(18-12-6-2-7-13-18,19-14-8-3-9-15-19)21-16-17-10-4-1-5-11-17/h1-15H,16H2

InChIKey: BUBAPAVHHCZZMA-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/DTXSID90204277 (accessed July 19, 2018), Benzyl diphenylphosphinate

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

-

3.69 (5)

-

3.97

-

1.96 to 4.89

-

Water Solubility

-

4.79e-05 (4)

-

3.01e-05

-

3.42e-06 to 1.28e-04

mol/L

Density

-

1.20 (1)

- - - -

g/cm^3

Flash Point

-

232 (2)

-

232

-

227 to 237

°C

Melting Point

-

120 (4)

-

119

-

85.3 to 155

°C

Boiling Point

-

409 (5)

-

423

-

359 to 446

°C

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.05e-07 (4)

-

3.96e-07

-

9.85e-09 to 8.18e-07

mmHg

Viscosity

-

31.2 (1)

- - - -

cP

LogKoa: Octanol-Air

-

11.6 (1)

- - - - -

Henry's Law

-

1.15e-05 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.69 (5)

3.97

1.96 to 4.89

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.57

Not Available

Not Available

NICEATM

1.96

Not Available

Available

ACD/Labs Consensus

4.04

Not Available

Not Available

ACD/Labs

3.97

Not Available

Not Available

OPERA

4.89

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.79e-05 (4)

3.01e-05

3.42e-06 to 1.28e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.17e-05 mol/L

Not Available

Not Available

NICEATM

2.85e-05 mol/L

Not Available

Available

OPERA

3.42e-06 mol/L

OPERA Model Report

Available

TEST

1.28e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

232 (2)

232

227 to 237

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

237 °C

Not Available

Not Available

TEST

227 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

120 (4)

119

85.3 to 155

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

85.3 °C

Not Available

Not Available

NICEATM

155 °C

Not Available

Available

OPERA

120 °C

OPERA Model Report

Available

TEST

118 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

409 (5)

423

359 to 446

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

429 °C

Not Available

Not Available

NICEATM

359 °C

Not Available

Available

ACD/Labs

446 °C

Not Available

Not Available

OPERA

388 °C

OPERA Model Report

Available

TEST

423 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.05e-07 (4)

3.96e-07

9.85e-09 to 8.18e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.85e-09 mmHg

Not Available

Available

ACD/Labs

1.01e-07 mmHg

Not Available

Not Available

OPERA

6.91e-07 mmHg

OPERA Model Report

Available

TEST

8.18e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

31.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

31.2 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.15e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.15e-05 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

774 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.10e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.70 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.50e-01 (1)

- - - -

days

Bioconcentration Factor

-

52.9 (3)

-

53.8

-

32.3 to 72.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

774 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

774 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

5.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.70 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.50e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.50e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

52.9 (3)

53.8

32.3 to 72.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

32.3

Not Available

Available

OPERA

53.8

OPERA Model Report

Available

TEST

72.4

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzyl diphenylphosphinate
Phosphinic acid, P,P-diphenyl-, phenylmethyl ester
5573-42-2 Active CAS-RN
NSC 171144
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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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