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1,2-Benzisothiazol-5-amine, 3-methoxy-
64099-28-1 | DTXSID80214300

Searched by CAS-RN: Found 1 result for '64099-28-1'.

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Intrinsic Properties

Molecular Formula: C8H8N2OS

Average Mass: 180.23 g/mol

Monoisotopic Mass: 180.035734 g/mol

Structural Identifiers

IUPAC Name: 3-Methoxy-1,2-benzothiazol-5-amine

SMILES: COC1=NSC2=C1C=C(N)C=C2

InChI String: InChI=1S/C8H8N2OS/c1-11-8-6-4-5(9)2-3-7(6)12-10-8/h2-4H,9H2,1H3

InChIKey: WQUWYGUELXRTCC-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/DTXSID80214300 (accessed July 22, 2018), 1,2-Benzisothiazol-5-amine, 3-methoxy-

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

-

1.40 (5)

-

1.68

-

3.93e-01 to 1.96

-

Water Solubility

-

3.67e-03 (4)

-

2.42e-03

-

7.99e-04 to 9.06e-03

mol/L

Density

-

1.36 (2)

-

1.36

-

1.36

g/cm^3

Flash Point

-

138 (2)

-

138

-

114 to 163

°C

Melting Point

-

123 (4)

-

122

-

111 to 137

°C

Boiling Point

-

303 (5)

-

303

-

265 to 334

°C

Surface Tension

-

61.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.41e-03 (4)

-

6.43e-05

-

3.93e-07 to 9.51e-03

mmHg

Viscosity

-

18.2 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.26 (1)

- - - - -

Henry's Law

-

1.46e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.71 (1)

- - - - -

Molar Refractivity

-

51.5 (1)

- - - -

cm^3

Molar Volume

-

133 (1)

- - - -

cm^3

Polarizability

-

20.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.40 (5)

1.68

3.93e-01 to 1.96

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.79

Not Available

Not Available

NICEATM

3.93e-01

Not Available

Available

ACD/Labs Consensus

1.68

Not Available

Not Available

ACD/Labs

1.15

Not Available

Not Available

OPERA

1.96

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.67e-03 (4)

2.42e-03

7.99e-04 to 9.06e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.06e-03 mol/L

Not Available

Not Available

NICEATM

7.99e-04 mol/L

Not Available

Available

OPERA

8.10e-04 mol/L

OPERA Model Report

Available

TEST

4.03e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.36

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.36 g/cm^3

Not Available

Not Available

TEST

1.36 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

138 (2)

138

114 to 163

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

114 °C

Not Available

Not Available

TEST

163 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

123 (4)

122

111 to 137

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

123 °C

Not Available

Not Available

NICEATM

111 °C

Not Available

Available

OPERA

121 °C

OPERA Model Report

Available

TEST

137 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

303 (5)

303

265 to 334

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

334 °C

Not Available

Not Available

NICEATM

293 °C

Not Available

Available

ACD/Labs

265 °C

Not Available

Not Available

OPERA

321 °C

OPERA Model Report

Available

TEST

303 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

61.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.41e-03 (4)

6.43e-05

3.93e-07 to 9.51e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.93e-07 mmHg

Not Available

Available

ACD/Labs

9.51e-03 mmHg

Not Available

Not Available

OPERA

3.67e-06 mmHg

OPERA Model Report

Available

TEST

1.25e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

18.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

18.2 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.26

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.46e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.46e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

51.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

133 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

133 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

94.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.30e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.32 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.15e-01 (1)

- - - -

days

Bioconcentration Factor

-

22.8 (3)

-

11.2

-

10.2 to 47.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

94.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

94.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.30e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.30e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.32 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.15e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.15e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

22.8 (3)

11.2

10.2 to 47.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

47.0

Not Available

Available

OPERA

11.2

OPERA Model Report

Available

TEST

10.2

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,2-Benzisothiazol-5-amine, 3-methoxy-
3-Methoxy-1,2-benzothiazol-5-amine
64099-28-1 Active CAS-RN
BRN 4743096
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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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