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S-(2-(Methylamino)ethyl) 2-(methylamino)ethanesulfonothioate
90993-34-3 | DTXSID40238345

Searched by CAS-RN: Found 1 result for '90993-34-3'.

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Intrinsic Properties

Molecular Formula: C6H16N2O2S2

Average Mass: 212.33 g/mol

Monoisotopic Mass: 212.065320 g/mol

Structural Identifiers

IUPAC Name: S-[2-(Methylamino)ethyl] 2-(methylamino)ethane-1-sulfonothioate

SMILES: CNCCSS(=O)(=O)CCNC

InChI String: InChI=1S/C6H16N2O2S2/c1-7-3-5-11-12(9,10)6-4-8-2/h7-8H,3-6H2,1-2H3

InChIKey: OMFGLVLQXPQVID-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/DTXSID40238345 (accessed July 19, 2018), S-(2-(Methylamino)ethyl) 2-(methylamino)ethanesulfonothioate

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

-

-0.0579 (5)

-

-0.419

-

-0.730 to 1.32

-

Water Solubility

-

3.72e-01 (3)

-

1.39e-01

-

9.77e-02 to 8.79e-01

mol/L

Density

-

1.15 (2)

-

1.15

-

1.12 to 1.18

g/cm^3

Flash Point

-

185 (2)

-

185

-

185

°C

Melting Point

-

119 (4)

-

123

-

68.8 to 164

°C

Boiling Point

-

324 (5)

-

329

-

262 to 381

°C

Surface Tension

-

37.2 (2)

-

37.2

-

31.8 to 42.7

dyn/cm

Vapor Pressure

-

1.24e-04 (4)

-

5.87e-05

-

5.06e-06 to 3.74e-04

mmHg

LogKoa: Octanol-Air

-

7.95 (1)

- - - - -

Henry's Law

-

4.30e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.51 (1)

- - - - -

Molar Refractivity

-

54.0 (1)

- - - -

cm^3

Molar Volume

-

180 (1)

- - - -

cm^3

Polarizability

-

21.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.0579 (5)

-0.419

-0.730 to 1.32

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.730

Not Available

Not Available

NICEATM

-0.0371

Not Available

Available

ACD/Labs Consensus

-0.424

Not Available

Not Available

ACD/Labs

-0.419

Not Available

Not Available

OPERA

1.32

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.72e-01 (3)

1.39e-01

9.77e-02 to 8.79e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.77e-02 mol/L

Not Available

Available

OPERA

8.79e-01 mol/L

OPERA Model Report

Available

TEST

1.39e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (2)

1.15

1.12 to 1.18

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.18 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

185 (2)

185

185

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

185 °C

Not Available

Not Available

TEST

185 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

119 (4)

123

68.8 to 164

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

103 °C

Not Available

Not Available

NICEATM

164 °C

Not Available

Available

OPERA

142 °C

OPERA Model Report

Available

TEST

68.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

324 (5)

329

262 to 381

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

330 °C

Not Available

Not Available

NICEATM

329 °C

Not Available

Available

ACD/Labs

381 °C

Not Available

Not Available

OPERA

262 °C

OPERA Model Report

Available

TEST

318 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.2 (2)

37.2

31.8 to 42.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.7 dyn/cm

Not Available

Not Available

TEST

31.8 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.24e-04 (4)

5.87e-05

5.06e-06 to 3.74e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.74e-04 mmHg

Not Available

Available

ACD/Labs

5.06e-06 mmHg

Not Available

Not Available

OPERA

7.19e-06 mmHg

OPERA Model Report

Available

TEST

1.10e-04 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.95 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.95

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.30e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.30e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

54.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

180 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

180 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

8.64 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.43e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.20 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.76e-02 (1)

- - - -

days

Bioconcentration Factor

-

2.21 (3)

-

1.04

-

5.70e-01 to 5.03

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

8.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.64 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.43e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.43e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.20 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.76e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.76e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.21 (3)

1.04

5.70e-01 to 5.03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.03

Not Available

Available

OPERA

1.04

OPERA Model Report

Available

TEST

5.70e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
S-(2-(Methylamino)ethyl) 2-(methylamino)ethanesulfonothioate
S-[2-(Methylamino)ethyl] 2-(methylamino)ethane-1-sulfonothioate
Ethanesulfonothioic acid, 2-(methylamino)-, S-[2-(methylamino)ethyl] ester
90993-34-3 Active CAS-RN
NSC 342031
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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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