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3H-1,2-Benzoxathiole, 2,2-dioxide
10284-44-3 | DTXSID9065021

Searched by CAS-RN: Found 1 result for '10284-44-3'.

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Intrinsic Properties

Molecular Formula: C7H6O3S

Average Mass: 170.18 g/mol

Monoisotopic Mass: 170.003765 g/mol

Structural Identifiers

IUPAC Name: 1,2lambda6-Benzoxathiole-2,2(3H)-dione

SMILES: O=S1(=O)CC2=C(O1)C=CC=C2

InChI String: InChI=1S/C7H6O3S/c8-11(9)5-6-3-1-2-4-7(6)10-11/h1-4H,5H2

InChIKey: LSZOWIZRLIKGIU-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/DTXSID9065021 (accessed June 19, 2018), 3H-1,2-Benzoxathiole, 2,2-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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.15 (5)

-

1.25

-

9.30e-01 to 1.29

-

Water Solubility

-

3.16e-02 (4)

-

2.28e-02

-

1.45e-02 to 6.63e-02

mol/L

Density

-

1.43 (2)

-

1.43

-

1.39 to 1.47

g/cm^3

Flash Point

-

152 (2)

-

152

-

151 to 153

°C

Melting Point

-

75.5 (4)

-

70.5

-

50.5 to 110

°C

Boiling Point

-

279 (5)

-

289

-

235 to 330

°C

Surface Tension

-

51.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.27e-03 (4)

-

5.07e-03

-

3.25e-04 to 6.63e-03

mmHg

Viscosity

-

12.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.87 (1)

- - - - -

Henry's Law

-

1.69e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

39.9 (1)

- - - -

cm^3

Molar Volume

-

116 (1)

- - - -

cm^3

Polarizability

-

15.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.15 (5)

1.25

9.30e-01 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.29

Not Available

Not Available

NICEATM

9.30e-01

Not Available

Available

ACD/Labs Consensus

1.25

Not Available

Not Available

ACD/Labs

9.98e-01

Not Available

Not Available

OPERA

1.29

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.16e-02 (4)

2.28e-02

1.45e-02 to 6.63e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.84e-02 mol/L

Not Available

Not Available

NICEATM

6.63e-02 mol/L

Not Available

Available

TEST

1.45e-02 mol/L

TEST Report

Not Available

OPERA

1.73e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.43 (2)

1.43

1.39 to 1.47

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.47 g/cm^3

Not Available

Not Available

TEST

1.39 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

152 (2)

152

151 to 153

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

153 °C

Not Available

Not Available

TEST

151 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

75.5 (4)

70.5

50.5 to 110

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

83.6 °C

Not Available

Not Available

NICEATM

110 °C

Not Available

Available

TEST

57.5 °C

TEST Report

Not Available

OPERA

50.5 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

279 (5)

289

235 to 330

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

292 °C

Not Available

Not Available

NICEATM

289 °C

Not Available

Available

ACD/Labs

330 °C

Not Available

Not Available

TEST

235 °C

TEST Report

Not Available

OPERA

247 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

51.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.27e-03 (4)

5.07e-03

3.25e-04 to 6.63e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.24e-03 mmHg

Not Available

Available

ACD/Labs

3.25e-04 mmHg

Not Available

Not Available

TEST

4.90e-03 mmHg

TEST Report

Not Available

OPERA

6.63e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

12.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

12.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.87 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.87

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.69e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.69e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

39.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

116 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

116 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

47.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.15e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.97 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.19e-01 (1)

- - - -

days

Bioconcentration Factor

-

15.3 (2)

-

15.3

-

5.50 to 25.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

47.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

47.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.15e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.15e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.97 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.97 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.19e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.19e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

15.3 (2)

15.3

5.50 to 25.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

25.1

Not Available

Available

OPERA

5.50

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3H-1,2-Benzoxathiole, 2,2-dioxide
1,2lambda6-Benzoxathiole-2,2(3H)-dione
10284-44-3 Active CAS-RN
Benzenemethanesulfonic acid, 2-hydroxy-, gamma-sultone
NSC 121595
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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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