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Disodium 3,3'-(phenylphosphinediyl)bis(benzene-1-sulphonate)
64018-22-0 | DTXSID20214001

Searched by CAS-RN: Found 1 result for '64018-22-0'.

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Intrinsic Properties

Molecular Formula: C18H13Na2O6PS2

Average Mass: 466.37 g/mol

Monoisotopic Mass: 465.968656 g/mol

Structural Identifiers

IUPAC Name: Disodium 3,3'-(phenylphosphanediyl)di(benzene-1-sulfonate)

SMILES: [Na+].[Na+].[O-]S(=O)(=O)C1=CC=CC(=C1)P(C1=CC=CC=C1)C1=CC(=CC=C1)S([O-])(=O)=O

InChI String: InChI=1S/C18H15O6PS2.2Na/c19-26(20,21)17-10-4-8-15(12-17)25(14-6-2-1-3-7-14)16-9-5-11-18(13-16)27(22,23)24;;/h1-13H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2

InChIKey: PWRPHTBBQPNXQA-UHFFFAOYSA-L

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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/DTXSID20214001 (accessed July 19, 2018), Disodium 3,3'-(phenylphosphinediyl)bis(benzene-1-sulphonate)

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

-

1.12 (4)

-

1.19

-

-0.186 to 2.30

-

Water Solubility

-

9.05e-02 (2)

-

9.05e-02

-

8.48e-02 to 9.62e-02

mol/L

Density

-

1.39 (1)

- - - -

g/cm^3

Melting Point

-

181 (3)

-

179

-

177 to 188

°C

Boiling Point

-

342 (2)

-

342

-

306 to 378

°C

Vapor Pressure

-

4.84e-10 (2)

-

4.84e-10

-

5.15e-13 to 9.67e-10

mmHg

LogKoa: Octanol-Air

-

9.61 (1)

- - - - -

Henry's Law

-

2.76e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.12 (4)

1.19

-0.186 to 2.30

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.186

Not Available

Available

ACD/Labs Consensus

1.87e-01

Not Available

Not Available

ACD/Labs

2.19

Not Available

Not Available

OPERA

2.30

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.05e-02 (2)

9.05e-02

8.48e-02 to 9.62e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.48e-02 mol/L

Not Available

Available

OPERA

9.62e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.39 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

181 (3)

179

177 to 188

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

188 °C

Not Available

Available

OPERA

179 °C

OPERA Model Report

Available

TEST

177 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

342 (2)

342

306 to 378

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

378 °C

Not Available

Available

OPERA

306 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.84e-10 (2)

4.84e-10

5.15e-13 to 9.67e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.15e-13 mmHg

Not Available

Available

OPERA

9.67e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.61

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.76e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.76e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

340 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.69e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

49.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.08e-01 (1)

- - - -

days

Bioconcentration Factor

-

4.65 (3)

-

2.65

-

2.46 to 8.83

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

340 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

340 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.69e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.69e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

49.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

49.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.08e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.08e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.65 (3)

2.65

2.46 to 8.83

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.65

Not Available

Available

OPERA

2.46

OPERA Model Report

Available

TEST

8.83

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Disodium 3,3'-(phenylphosphinediyl)bis(benzene-1-sulphonate)
Disodium 3,3'-(phenylphosphanediyl)di(benzene-1-sulfonate)
Benzenesulfonic acid, 3,3'-(phenylphosphinidene)bis-, sodium salt (1:2)
64018-22-0 Active CAS-RN
EINECS 264-603-2
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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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