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Phosphine sulfide, 1,2-ethanediylbis(diphenyl-
7615-76-1 | DTXSID30227006

Searched by CAS-RN: Found 1 result for '7615-76-1'.

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Intrinsic Properties

Molecular Formula: C26H24O2P2S4

Average Mass: 558.66 g/mol

Monoisotopic Mass: 558.013439 g/mol

Structural Identifiers

IUPAC Name: S,S,S',S'-Tetraphenyl ethane-1,2-diylbis(phosphonodithioate)

SMILES: O=P(CCP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1)(SC1=CC=CC=C1)SC1=CC=CC=C1

InChI String: InChI=1S/C26H24O2P2S4/c27-29(31-23-13-5-1-6-14-23,32-24-15-7-2-8-16-24)21-22-30(28,33-25-17-9-3-10-18-25)34-26-19-11-4-12-20-26/h1-20H,21-22H2

InChIKey: RQBHBUVPYIJZPX-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/DTXSID30227006 (accessed July 22, 2018), Phosphine sulfide, 1,2-ethanediylbis(diphenyl-

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

-

6.17 (5)

-

5.93

-

4.36 to 7.71

-

Water Solubility

-

6.12e-06 (4)

-

4.14e-06

-

4.65e-09 to 1.62e-05

mol/L

Density

-

1.42 (2)

-

1.42

-

1.37 to 1.47

g/cm^3

Flash Point

-

345 (2)

-

345

-

307 to 383

°C

Melting Point

-

145 (4)

-

141

-

90.3 to 210

°C

Boiling Point

-

523 (4)

-

486

-

410 to 710

°C

Surface Tension

-

64.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.55e-08 (4)

-

3.11e-10

-

0.0 to 6.12e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

7.38e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

156 (1)

- - - -

cm^3

Molar Volume

-

408 (1)

- - - -

cm^3

Polarizability

-

61.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.17 (5)

5.93

4.36 to 7.71

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.93

Not Available

Not Available

NICEATM

4.36

Not Available

Available

ACD/Labs Consensus

7.35

Not Available

Not Available

ACD/Labs

7.71

Not Available

Not Available

OPERA

5.49

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.12e-06 (4)

4.14e-06

4.65e-09 to 1.62e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.65e-09 mol/L

Not Available

Not Available

NICEATM

1.62e-05 mol/L

Not Available

Available

OPERA

3.44e-07 mol/L

OPERA Model Report

Available

TEST

7.94e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.42 (2)

1.42

1.37 to 1.47

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.37 g/cm^3

Not Available

Not Available

TEST

1.47 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

345 (2)

345

307 to 383

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

383 °C

Not Available

Not Available

TEST

307 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

145 (4)

141

90.3 to 210

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

90.3 °C

Not Available

Not Available

NICEATM

147 °C

Not Available

Available

OPERA

210 °C

OPERA Model Report

Available

TEST

134 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

523 (4)

486

410 to 710

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

480 °C

Not Available

Not Available

NICEATM

410 °C

Not Available

Available

ACD/Labs

710 °C

Not Available

Not Available

OPERA

492 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

64.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.55e-08 (4)

3.11e-10

0.0 to 6.12e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.57e-12 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

6.13e-10 mmHg

OPERA Model Report

Available

TEST

6.12e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.38e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.38e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

156 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

156 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

408 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

408 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

61.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

126000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.88e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

526 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.71 (1)

- - - -

days

Bioconcentration Factor

-

91.1 (2)

-

91.1

-

31.5 to 151

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

126000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

126000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.88e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.88e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

526 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

526 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.71 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

91.1 (2)

91.1

31.5 to 151

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

31.5

Not Available

Available

OPERA

151

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phosphine sulfide, 1,2-ethanediylbis(diphenyl-
S,S,S',S'-Tetraphenyl ethane-1,2-diylbis(phosphonodithioate)
Phosphonodithioic acid, P,P'-1,2-ethanediylbis-, S,S,S',S'-tetraphenyl ester
7615-76-1 Active CAS-RN
1,2-Bis(diphenylthiophosphinyl)ethane
Ethylenebis(diphenylphosphine sulfide)
Phosphine sulfide, ethylenebis(diphenyl-
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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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