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Sodium methylsulfinylmethylide
15590-23-5 | DTXSID10436194

Searched by CAS-RN: Found 1 result for '15590-23-5'.

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Intrinsic Properties

Molecular Formula: C2H5NaOS

Average Mass: 100.11 g/mol

Monoisotopic Mass: 99.995880 g/mol

Structural Identifiers

IUPAC Name: Sodium (methanesulfinyl)methanide

SMILES: [Na+].CS([CH2-])=O

InChI String: InChI=1S/C2H5OS.Na/c1-4(2)3;/h1H2,2H3;/q-1;+1

InChIKey: CWXOAQXKPAENDI-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/DTXSID10436194 (accessed April 25, 2018), Sodium methylsulfinylmethylide

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

-

-1.10 (4)

-

-1.07

-

-1.35 to -0.911

-

Water Solubility

-

4.30 (3)

-

2.56

-

1.58 to 8.77

mol/L

Density

-

1.10 (2)

-

1.10

-

1.10

g/cm^3

Flash Point

-

82.3 (2)

-

82.3

-

79.6 to 85.0

°C

Melting Point

-

23.0 (3)

-

21.2

-

8.08e-01 to 47.2

°C

Boiling Point

-

187 (4)

-

188

-

177 to 193

°C

Surface Tension

-

43.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.47 (4)

-

2.16

-

3.98e-01 to 5.16

mmHg

Viscosity

-

7.43e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

3.99 (1)

- - - - -

Henry's Law

-

4.57e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.48 (1)

- - - - -

Molar Refractivity

-

20.2 (1)

- - - -

cm^3

Molar Volume

-

71.1 (1)

- - - -

cm^3

Polarizability

-

8.00 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.10 (4)

-1.07

-1.35 to -0.911

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.979

Not Available

Available

ACD/Labs Consensus

-0.911

Not Available

Not Available

ACD/Labs

-1.35

Not Available

Not Available

OPERA

-1.15

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.30 (3)

2.56

1.58 to 8.77

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.56 mol/L

Not Available

Available

OPERA

8.77 mol/L

OPERA Model Report

Available

TEST

1.58 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.10 (2)

1.10

1.10

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.10 g/cm^3

Not Available

Not Available

TEST

1.10 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

82.3 (2)

82.3

79.6 to 85.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.0 °C

Not Available

Not Available

TEST

79.6 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

23.0 (3)

21.2

8.08e-01 to 47.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.08e-01 °C

Not Available

Available

OPERA

21.2 °C

OPERA Model Report

Available

TEST

47.2 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

187 (4)

188

177 to 193

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

188 °C

Not Available

Available

ACD/Labs

189 °C

Not Available

Not Available

OPERA

193 °C

OPERA Model Report

Available

TEST

177 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.47 (4)

2.16

3.98e-01 to 5.16

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.51 mmHg

Not Available

Available

ACD/Labs

8.05e-01 mmHg

Not Available

Not Available

OPERA

3.98e-01 mmHg

OPERA Model Report

Available

TEST

5.16 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.43e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.43e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.99 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.99

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.57e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.57e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.48

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

20.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

71.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.1 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

8.00 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.00 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

15.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.83e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

11.2 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.17e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.79 (3)

-

3.00

-

1.31 to 4.07

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

15.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.83e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.83e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

11.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.2 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.17e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.17e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.79 (3)

3.00

1.31 to 4.07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.00

Not Available

Available

OPERA

4.07

OPERA Model Report

Available

TEST

1.31

TEST Report

Not Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Sodium methylsulfinylmethylide
Sodium (methanesulfinyl)methanide
15590-23-5 Active CAS-RN
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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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