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Thiirane, 1,1-dioxide-
1782-89-4 | DTXSID00170439

Searched by CAS-RN: Found 1 result for '1782-89-4'.

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Intrinsic Properties

Molecular Formula: C2H4O2S

Average Mass: 92.11 g/mol

Monoisotopic Mass: 91.993201 g/mol

Structural Identifiers

IUPAC Name: Thiirane-1,1-dione

SMILES: O=S1(=O)CC1

InChI String: InChI=1S/C2H4O2S/c3-5(4)1-2-5/h1-2H2

InChIKey: OFBPGACXRPVDQW-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/DTXSID00170439 (accessed July 16, 2018), Thiirane, 1,1-dioxide-

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

-

-1.07 (5)

-

-1.22

-

-1.90 to -0.0528

-

Water Solubility

-

1.69 (3)

-

6.52e-01

-

3.85e-01 to 4.03

mol/L

Density

-

1.31 (2)

-

1.31

-

1.08 to 1.54

g/cm^3

Flash Point

-

519 (2)

-

519

-

98.5 to 940

°C

Melting Point

-

28.1 (4)

-

28.7

-

-4.83 to 59.7

°C

Boiling Point

-

384 (5)

-

217

-

153 to 1180

°C

Surface Tension

-

38.5 (2)

-

38.5

-

34.4 to 42.5

dyn/cm

Vapor Pressure

-

3.57 (4)

-

4.36e-02

-

0.0 to 14.2

mmHg

Viscosity

-

2.32 (1)

- - - -

cP

LogKoa: Octanol-Air

-

2.82 (1)

- - - - -

Henry's Law

-

5.51e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

18.1 (1)

- - - -

cm^3

Molar Volume

-

59.8 (1)

- - - -

cm^3

Polarizability

-

7.17 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.07 (5)

-1.22

-1.90 to -0.0528

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.22

Not Available

Not Available

NICEATM

-0.950

Not Available

Available

ACD/Labs Consensus

-1.24

Not Available

Not Available

ACD/Labs

-1.90

Not Available

Not Available

OPERA

-0.0528

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.69 (3)

6.52e-01

3.85e-01 to 4.03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.03 mol/L

Not Available

Available

OPERA

6.52e-01 mol/L

OPERA Model Report

Available

TEST

3.85e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (2)

1.31

1.08 to 1.54

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54 g/cm^3

Not Available

Not Available

TEST

1.08 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

519 (2)

519

98.5 to 940

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

940 °C

Not Available

Not Available

TEST

98.5 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

28.1 (4)

28.7

-4.83 to 59.7

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-4.83 °C

Not Available

Not Available

NICEATM

59.7 °C

Not Available

Available

OPERA

39.0 °C

OPERA Model Report

Available

TEST

18.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

384 (5)

217

153 to 1180

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

153 °C

Not Available

Not Available

NICEATM

217 °C

Not Available

Available

ACD/Labs

1180 °C

Not Available

Not Available

OPERA

219 °C

OPERA Model Report

Available

TEST

155 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.5 (2)

38.5

34.4 to 42.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.5 dyn/cm

Not Available

Not Available

TEST

34.4 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.57 (4)

4.36e-02

0.0 to 14.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.67e-02 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

5.04e-02 mmHg

OPERA Model Report

Available

TEST

14.2 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.32 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

2.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.82

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.51e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.51e-08 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

18.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

59.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.8 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

7.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

7.17 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4.92 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.14e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.4 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.00e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.63 (3)

-

2.57

-

1.67 to 3.66

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4.92 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.92 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.14e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.4 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.00e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.00e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.63 (3)

2.57

1.67 to 3.66

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.67

Not Available

Available

OPERA

3.66

OPERA Model Report

Available

TEST

2.57

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Thiirane, 1,1-dioxide-
Thiirane-1,1-dione
Thiirane, 1,1-dioxide
1782-89-4 Active CAS-RN
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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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