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1,3-Dithiolane, 2-methyl-2-(2-thienyl)-
85102-57-4 | DTXSID00234222

Searched by CAS-RN: Found 1 result for '85102-57-4'.

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Intrinsic Properties

Molecular Formula: C8H10S3

Average Mass: 202.35 g/mol

Monoisotopic Mass: 201.994464 g/mol

Structural Identifiers

IUPAC Name: 2-Methyl-2-(thiophen-2-yl)-1,3-dithiolane

SMILES: CC1(SCCS1)C1=CC=CS1

InChI String: InChI=1S/C8H10S3/c1-8(10-5-6-11-8)7-3-2-4-9-7/h2-4H,5-6H2,1H3

InChIKey: XQWUOXJGSSBQTH-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/DTXSID00234222 (accessed July 22, 2018), 1,3-Dithiolane, 2-methyl-2-(2-thienyl)-

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

-

3.64 (5)

-

3.48

-

3.35 to 4.30

-

Water Solubility

-

1.51e-03 (4)

-

6.83e-04

-

1.27e-05 to 4.66e-03

mol/L

Density

-

1.25 (2)

-

1.25

-

1.23 to 1.27

g/cm^3

Flash Point

-

119 (2)

-

119

-

94.1 to 144

°C

Melting Point

-

84.8 (4)

-

94.5

-

43.4 to 107

°C

Boiling Point

-

274 (5)

-

262

-

245 to 314

°C

Surface Tension

-

45.8 (2)

-

45.8

-

38.5 to 53.2

dyn/cm

Vapor Pressure

-

1.59e-02 (4)

-

3.94e-03

-

8.59e-04 to 5.47e-02

mmHg

Viscosity

-

12.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.26 (1)

- - - - -

Henry's Law

-

5.55e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

57.6 (1)

- - - -

cm^3

Molar Volume

-

160 (1)

- - - -

cm^3

Polarizability

-

22.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.64 (5)

3.48

3.35 to 4.30

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.30

Not Available

Not Available

NICEATM

3.67

Not Available

Available

ACD/Labs Consensus

3.39

Not Available

Not Available

ACD/Labs

3.48

Not Available

Not Available

OPERA

3.35

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.51e-03 (4)

6.83e-04

1.27e-05 to 4.66e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.48e-05 mol/L

Not Available

Not Available

NICEATM

1.27e-05 mol/L

Not Available

Available

OPERA

4.66e-03 mol/L

OPERA Model Report

Available

TEST

1.32e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.25 (2)

1.25

1.23 to 1.27

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.27 g/cm^3

Not Available

Not Available

TEST

1.23 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

119 (2)

119

94.1 to 144

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

144 °C

Not Available

Not Available

TEST

94.1 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

84.8 (4)

94.5

43.4 to 107

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

94.3 °C

Not Available

Not Available

NICEATM

107 °C

Not Available

Available

OPERA

94.7 °C

OPERA Model Report

Available

TEST

43.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

274 (5)

262

245 to 314

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

294 °C

Not Available

Not Available

NICEATM

257 °C

Not Available

Available

ACD/Labs

314 °C

Not Available

Not Available

OPERA

262 °C

OPERA Model Report

Available

TEST

245 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.8 (2)

45.8

38.5 to 53.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.2 dyn/cm

Not Available

Not Available

TEST

38.5 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.59e-02 (4)

3.94e-03

8.59e-04 to 5.47e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.05e-03 mmHg

Not Available

Available

ACD/Labs

8.59e-04 mmHg

Not Available

Not Available

OPERA

5.83e-03 mmHg

OPERA Model Report

Available

TEST

5.47e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

12.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

12.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.26

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.55e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.55e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

57.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

160 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

22.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

830 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.42e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

44.7 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.33 (1)

- - - -

days

Bioconcentration Factor

-

172 (3)

-

221

-

46.9 to 247

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

830 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

830 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.42e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.42e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

44.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

44.7 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.33 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

172 (3)

221

46.9 to 247

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

247

Not Available

Available

OPERA

221

OPERA Model Report

Available

TEST

46.9

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Dithiolane, 2-methyl-2-(2-thienyl)-
2-Methyl-2-(thiophen-2-yl)-1,3-dithiolane
85102-57-4 Active CAS-RN
2-Methyl-2-(2-thienyl)-1,3-dithiolane
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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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