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1,3-Dithiolane, 2,2-dimethyl-
6008-78-2 | DTXSID40208821

Searched by CAS-RN: Found 1 result for '6008-78-2'.

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Intrinsic Properties

Molecular Formula: C5H10S2

Average Mass: 134.26 g/mol

Monoisotopic Mass: 134.022393 g/mol

Structural Identifiers

IUPAC Name: 2,2-Dimethyl-1,3-dithiolane

SMILES: CC1(C)SCCS1

InChI String: InChI=1S/C5H10S2/c1-5(2)6-3-4-7-5/h3-4H2,1-2H3

InChIKey: HEDYXMHGMMWNBO-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/DTXSID40208821 (accessed June 23, 2018), 1,3-Dithiolane, 2,2-dimethyl-

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

-

2.39 (5)

-

2.16

-

1.74 to 3.26

-

Water Solubility

-

9.86e-03 (4)

-

8.82e-03

-

1.08e-03 to 2.07e-02

mol/L

Density

-

1.06 (1)

- - - -

g/cm^3

Flash Point

-

59.7 (2)

-

59.7

-

59.1 to 60.3

°C

Melting Point

-

-19.4 (4)

-

-12.4

-

-77.7 to 24.7

°C

Boiling Point

-

181 (5)

-

178

-

172 to 190

°C

Surface Tension

-

31.8 (1)

- - - -

dyn/cm

Thermal Conductivity

-

107 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.75 (4)

-

2.36

-

1.40 to 8.90

mmHg

Viscosity

-

4.65 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.32 (1)

- - - - -

Henry's Law

-

2.72e-03 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.39 (5)

2.16

1.74 to 3.26

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.26

Not Available

Not Available

NICEATM

2.09

Not Available

Available

ACD/Labs Consensus

2.16

Not Available

Not Available

ACD/Labs

1.74

Not Available

Not Available

OPERA

2.71

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.86e-03 (4)

8.82e-03

1.08e-03 to 2.07e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.08e-03 mol/L

Not Available

Not Available

NICEATM

1.42e-02 mol/L

Not Available

Available

OPERA

3.45e-03 mol/L

OPERA Model Report

Available

TEST

2.07e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

59.7 (2)

59.7

59.1 to 60.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.1 °C

Not Available

Not Available

TEST

60.3 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-19.4 (4)

-12.4

-77.7 to 24.7

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

24.7 °C

Not Available

Not Available

NICEATM

-5.40 °C

Not Available

Available

OPERA

-77.7 °C

OPERA Model Report

Available

TEST

-19.3 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

181 (5)

178

172 to 190

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

172 °C

Not Available

Not Available

NICEATM

190 °C

Not Available

Available

ACD/Labs

178 °C

Not Available

Not Available

OPERA

187 °C

OPERA Model Report

Available

TEST

178 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

31.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

31.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

107 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

107 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.75 (4)

2.36

1.40 to 8.90

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.90 mmHg

Not Available

Available

ACD/Labs

1.40 mmHg

Not Available

Not Available

OPERA

2.52 mmHg

OPERA Model Report

Available

TEST

2.20 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.65 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.32

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.72e-03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.72e-03 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

566 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.66e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

35.3 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.12e-01 (1)

- - - -

days

Bioconcentration Factor

-

15.6 (3)

-

13.9

-

8.13 to 24.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

566 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

566 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.66e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.66e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

35.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

35.3 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.12e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.12e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

15.6 (3)

13.9

8.13 to 24.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

13.9

Not Available

Available

OPERA

24.7

OPERA Model Report

Available

TEST

8.13

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Dithiolane, 2,2-dimethyl-
2,2-Dimethyl-1,3-dithiolane
6008-78-2 Active CAS-RN
2,2-Dimethyl-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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