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1,2,3-Propanetriyl tris(mercaptoacetate)
14974-53-9 | DTXSID20164375

Searched by CAS-RN: Found 1 result for '14974-53-9'.

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Intrinsic Properties

Molecular Formula: C9H14O6S3

Average Mass: 314.39 g/mol

Monoisotopic Mass: 313.995252 g/mol

Structural Identifiers

IUPAC Name: Propane-1,2,3-triyl tris(sulfanylacetate)

SMILES: SCC(=O)OCC(COC(=O)CS)OC(=O)CS

InChI String: InChI=1S/C9H14O6S3/c10-7(3-16)13-1-6(15-9(12)5-18)2-14-8(11)4-17/h6,16-18H,1-5H2

InChIKey: VSKAJYQVWVOVRT-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/DTXSID20164375 (accessed July 22, 2018), 1,2,3-Propanetriyl tris(mercaptoacetate)

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

-

7.30e-01 (5)

-

7.09e-01

-

1.11e-01 to 1.45

-

Water Solubility

-

1.62e-02 (4)

-

1.55e-02

-

7.73e-03 to 2.61e-02

mol/L

Density

-

1.33 (2)

-

1.33

-

1.30 to 1.37

g/cm^3

Flash Point

-

190 (2)

-

190

-

135 to 245

°C

Melting Point

-

50.8 (4)

-

46.9

-

26.1 to 83.4

°C

Boiling Point

-

349 (5)

-

348

-

322 to 382

°C

Surface Tension

-

51.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.14e-05 (4)

-

7.43e-06

-

1.04e-06 to 1.10e-04

mmHg

Viscosity

-

3.16 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.38 (1)

- - - - -

Henry's Law

-

7.39e-12 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

72.7 (1)

- - - -

cm^3

Molar Volume

-

230 (1)

- - - -

cm^3

Polarizability

-

28.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.30e-01 (5)

7.09e-01

1.11e-01 to 1.45

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.19

Not Available

Not Available

NICEATM

7.09e-01

Not Available

Available

ACD/Labs Consensus

1.45

Not Available

Not Available

ACD/Labs

1.19

Not Available

Not Available

OPERA

1.11e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.62e-02 (4)

1.55e-02

7.73e-03 to 2.61e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.20e-02 mol/L

Not Available

Not Available

NICEATM

2.61e-02 mol/L

Not Available

Available

OPERA

9.06e-03 mol/L

OPERA Model Report

Available

TEST

7.73e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (2)

1.33

1.30 to 1.37

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.37 g/cm^3

Not Available

Not Available

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

190 (2)

190

135 to 245

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

245 °C

Not Available

Not Available

TEST

135 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

50.8 (4)

46.9

26.1 to 83.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

26.1 °C

Not Available

Not Available

NICEATM

28.3 °C

Not Available

Available

OPERA

83.4 °C

OPERA Model Report

Available

TEST

65.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

349 (5)

348

322 to 382

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

382 °C

Not Available

Not Available

NICEATM

322 °C

Not Available

Available

ACD/Labs

368 °C

Not Available

Not Available

OPERA

325 °C

OPERA Model Report

Available

TEST

348 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

51.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.14e-05 (4)

7.43e-06

1.04e-06 to 1.10e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.04e-06 mmHg

Not Available

Available

ACD/Labs

1.30e-05 mmHg

Not Available

Not Available

OPERA

1.87e-06 mmHg

OPERA Model Report

Available

TEST

1.10e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.16 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.39e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.39e-12 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

72.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

72.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

230 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

230 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

54.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.34e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.29 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.97e-01 (1)

- - - -

days

Bioconcentration Factor

-

11.6 (2)

-

11.6

-

4.67 to 18.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

54.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

54.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.34e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.34e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.29 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.97e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.97e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.6 (2)

11.6

4.67 to 18.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

18.6

Not Available

Available

OPERA

4.67

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,2,3-Propanetriyl tris(mercaptoacetate)
Propane-1,2,3-triyl tris(sulfanylacetate)
Acetic acid, 2-mercapto-, 1,2,3-propanetriyl ester
14974-53-9 Active CAS-RN
EINECS 239-053-1
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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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