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Glycine, thio-, S-2-acetamidoethyl ester, trifluoroacetate
97313-84-3 | DTXSID90242856

Searched by CAS-RN: Found 1 result for '97313-84-3'.

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Intrinsic Properties

Molecular Formula: C8H13F3N2O4S

Average Mass: 290.26 g/mol

Monoisotopic Mass: 290.054813 g/mol

Structural Identifiers

IUPAC Name: 2-[(2-Acetamidoethyl)sulfanyl]-2-oxoethan-1-aminium trifluoroacetate

SMILES: [O-]C(=O)C(F)(F)F.CC(=O)NCCSC(=O)C[NH3+]

InChI String: InChI=1S/C6H12N2O2S.C2HF3O2/c1-5(9)8-2-3-11-6(10)4-7;3-2(4,5)1(6)7/h2-4,7H2,1H3,(H,8,9);(H,6,7)

InChIKey: RJENWVOCJKFDHP-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/DTXSID90242856 (accessed July 19, 2018), Glycine, thio-, S-2-acetamidoethyl ester, trifluoroacetate

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

-

-1.19 (4)

-

-1.15

-

-1.54 to -0.895

-

Water Solubility

-

3.93e-01 (2)

-

3.93e-01

-

1.03e-01 to 6.82e-01

mol/L

Density

-

1.22 (2)

-

1.22

-

1.19 to 1.26

g/cm^3

Flash Point

-

142 (2)

-

142

-

105 to 179

°C

Melting Point

-

115 (3)

-

116

-

77.5 to 151

°C

Boiling Point

-

321 (3)

-

308

-

283 to 372

°C

Surface Tension

-

47.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.42e-06 (3)

-

3.26e-06

-

9.47e-10 to 1.00e-05

mmHg

Viscosity

-

38.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.10 (1)

- - - - -

Henry's Law

-

9.82e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

45.0 (1)

- - - -

cm^3

Molar Volume

-

148 (1)

- - - -

cm^3

Polarizability

-

17.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.19 (4)

-1.15

-1.54 to -0.895

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-1.33

Not Available

Available

ACD/Labs Consensus

-0.895

Not Available

Not Available

ACD/Labs

-0.974

Not Available

Not Available

OPERA

-1.54

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.93e-01 (2)

3.93e-01

1.03e-01 to 6.82e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.82e-01 mol/L

Not Available

Available

OPERA

1.03e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (2)

1.22

1.19 to 1.26

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.19 g/cm^3

Not Available

Not Available

TEST

1.26 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

142 (2)

142

105 to 179

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

179 °C

Not Available

Not Available

TEST

105 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

115 (3)

116

77.5 to 151

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

116 °C

Not Available

Available

OPERA

151 °C

OPERA Model Report

Available

TEST

77.5 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

321 (3)

308

283 to 372

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

308 °C

Not Available

Available

ACD/Labs

372 °C

Not Available

Not Available

OPERA

283 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

47.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.42e-06 (3)

3.26e-06

9.47e-10 to 1.00e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.26e-06 mmHg

Not Available

Available

ACD/Labs

1.00e-05 mmHg

Not Available

Not Available

OPERA

9.47e-10 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

38.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

38.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.10

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.82e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.82e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

45.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

148 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

148 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

34.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.58e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.56e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.43 (2)

-

1.43

-

3.75e-01 to 2.48

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

34.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

34.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.58e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.58e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.56e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.56e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.43 (2)

1.43

3.75e-01 to 2.48

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.75e-01

Not Available

Available

OPERA

2.48

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Glycine, thio-, S-2-acetamidoethyl ester, trifluoroacetate
2-[(2-Acetamidoethyl)sulfanyl]-2-oxoethan-1-aminium trifluoroacetate
97313-84-3 Active CAS-RN
S-Glycyl-N-acetylcysteamine trifluoroacetate
Thioglycine S-2-acetamidoethyl ester trifluoroacetate
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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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