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Methanesulfonamide, 1-chloro-N-(2-(phenylthio)ethyl)-
51706-49-1 | DTXSID30199658

Searched by CAS-RN: Found 1 result for '51706-49-1'.

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Intrinsic Properties

Molecular Formula: C9H12ClNO2S2

Average Mass: 265.77 g/mol

Monoisotopic Mass: 264.999799 g/mol

Structural Identifiers

IUPAC Name: 1-Chloro-N-[2-(phenylsulfanyl)ethyl]methanesulfonamide

SMILES: ClCS(=O)(=O)NCCSC1=CC=CC=C1

InChI String: InChI=1S/C9H12ClNO2S2/c10-8-15(12,13)11-6-7-14-9-4-2-1-3-5-9/h1-5,11H,6-8H2

InChIKey: HTGACIGIBYZNIQ-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/DTXSID30199658 (accessed July 19, 2018), Methanesulfonamide, 1-chloro-N-(2-(phenylthio)ethyl)-

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

-

2.13 (5)

-

2.19

-

1.77 to 2.29

-

Water Solubility

-

6.31e-03 (4)

-

5.79e-03

-

9.26e-04 to 1.27e-02

mol/L

Density

-

1.36 (1)

- - - -

g/cm^3

Flash Point

-

205 (2)

-

205

-

198 to 212

°C

Melting Point

-

130 (4)

-

130

-

120 to 138

°C

Boiling Point

-

349 (4)

-

346

-

299 to 405

°C

Vapor Pressure

-

3.70e-06 (4)

-

2.68e-06

-

6.33e-07 to 8.79e-06

mmHg

LogKoa: Octanol-Air

-

9.05 (1)

- - - - -

Henry's Law

-

1.34e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.13 (5)

2.19

1.77 to 2.29

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.22

Not Available

Not Available

NICEATM

2.19

Not Available

Available

ACD/Labs Consensus

2.29

Not Available

Not Available

ACD/Labs

1.77

Not Available

Not Available

OPERA

2.17

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.31e-03 (4)

5.79e-03

9.26e-04 to 1.27e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.26e-04 mol/L

Not Available

Not Available

NICEATM

1.27e-02 mol/L

Not Available

Available

OPERA

4.81e-03 mol/L

OPERA Model Report

Available

TEST

6.78e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.36 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

205 (2)

205

198 to 212

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

198 °C

Not Available

Not Available

TEST

212 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

130 (4)

130

120 to 138

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

138 °C

Not Available

Not Available

NICEATM

120 °C

Not Available

Available

OPERA

137 °C

OPERA Model Report

Available

TEST

124 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

349 (4)

346

299 to 405

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

390 °C

Not Available

Not Available

NICEATM

299 °C

Not Available

Available

ACD/Labs

405 °C

Not Available

Not Available

OPERA

303 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.70e-06 (4)

2.68e-06

6.33e-07 to 8.79e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.33e-07 mmHg

Not Available

Available

ACD/Labs

9.36e-07 mmHg

Not Available

Not Available

OPERA

4.43e-06 mmHg

OPERA Model Report

Available

TEST

8.79e-06 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.05

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.34e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.34e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

86.2 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.28e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.65 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.51e-02 (1)

- - - -

days

Bioconcentration Factor

-

969 (3)

-

7.73

-

1.72 to 2900

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

86.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

86.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.28e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.28e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.65 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.51e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.51e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

969 (3)

7.73

1.72 to 2900

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2900

Not Available

Available

OPERA

1.72

OPERA Model Report

Available

TEST

7.73

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Methanesulfonamide, 1-chloro-N-(2-(phenylthio)ethyl)-
1-Chloro-N-[2-(phenylsulfanyl)ethyl]methanesulfonamide
Methanesulfonamide, 1-chloro-N-[2-(phenylthio)ethyl]-
51706-49-1 Active CAS-RN
1-Chloro-N-(2-(phenylthio)ethyl)methanesulfonamide
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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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