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(2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid
177785-47-6 | DTXSID3047261

Searched by Approved Name: Found 1 result for 'PharmaGSID_47261'.

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Intrinsic Properties

Molecular Formula: C13H15NO3S

Average Mass: 265.33 g/mol

Monoisotopic Mass: 265.077265 g/mol

Structural Identifiers

IUPAC Name: (2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid

SMILES: CC[C@H](C)[C@H](N1SC2=CC=CC=C2C1=O)C(O)=O

InChI String: InChI=1S/C13H15NO3S/c1-3-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-14/h4-8,11H,3H2,1-2H3,(H,16,17)/t8-,11-/m0/s1

InChIKey: FUSYFEXGXRDJNB-KWQFWETISA-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/DTXSID3047261 (accessed May 27, 2018), (2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.39 (5)

-

2.18

-

1.92 to 2.93

-

Water Solubility

-

2.36e-03 (4)

-

2.29e-03

-

2.16e-04 to 4.62e-03

mol/L

Density

-

1.36 (2)

-

1.36

-

1.31 to 1.41

g/cm^3

Flash Point

-

200 (2)

-

200

-

175 to 225

°C

Melting Point

-

142 (4)

-

142

-

102 to 182

°C

Boiling Point

-

374 (4)

-

376

-

295 to 449

°C

Surface Tension

-

56.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.91e-07 (4)

-

1.09e-07

-

7.44e-09 to 9.38e-07

mmHg

LogKoa: Octanol-Air

-

10.7 (1)

- - - - -

Henry's Law

-

3.43e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

70.3 (1)

- - - -

cm^3

Molar Volume

-

202 (1)

- - - -

cm^3

Polarizability

-

27.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.39 (5)

2.18

1.92 to 2.93

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.92

Not Available

Not Available

NICEATM

1.99

Not Available

Available

ACD/Labs Consensus

2.18

Not Available

Not Available

ACD/Labs

2.93

Not Available

Not Available

OPERA

2.93

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.36e-03 (4)

2.29e-03

2.16e-04 to 4.62e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.68e-03 mol/L

Not Available

Not Available

NICEATM

4.62e-03 mol/L

Not Available

Available

OPERA

2.91e-03 mol/L

OPERA Model Report

Available

TEST

2.16e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.31 to 1.41

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.31 g/cm^3

Not Available

Not Available

TEST

1.41 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

200 (2)

200

175 to 225

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

225 °C

Not Available

Not Available

TEST

175 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

142 (4)

142

102 to 182

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

182 °C

Not Available

Not Available

NICEATM

102 °C

Not Available

Available

TEST

127 °C

TEST Report

Not Available

OPERA

157 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

374 (4)

376

295 to 449

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

433 °C

Not Available

Not Available

NICEATM

295 °C

Not Available

Available

ACD/Labs

449 °C

Not Available

Not Available

OPERA

319 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.91e-07 (4)

1.09e-07

7.44e-09 to 9.38e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.17e-08 mmHg

Not Available

Available

ACD/Labs

7.44e-09 mmHg

Not Available

Not Available

TEST

9.38e-07 mmHg

TEST Report

Not Available

OPERA

1.37e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.43e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.43e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

70.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

202 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

202 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

160 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.18e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.33 (1)

- - - -

days

Bioconcentration Factor

-

4.12 (3)

-

2.95

-

2.91 to 6.48

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

160 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.18e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.18e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.33 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.12 (3)

2.95

2.91 to 6.48

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.48

Not Available

Available

TEST

2.95

TEST Report

Not Available

OPERA

2.91

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(2S,3S)-3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid
1,2-Benzisothiazole-2(3H)-acetic acid, alpha-[(1S)-1-methylpropyl]-3-oxo-, (alphaS)-
177785-47-6 Active CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

3223rd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.91e-07

2.18e-05

Ages 12-19

2.59e-07

1.37e-05

Ages 20-65

2.01e-07

1.69e-05

Ages 65+

1.77e-07

1.59e-05

BMI > 30

1.72e-07

1.15e-05

BMI < 30

2.28e-07

1.36e-05

Repro. Age Females

1.84e-07

1.35e-05

Females

1.69e-07

1.51e-05

Males

1.41e-07

1.02e-05

Total

2.14e-07

1.46e-05

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Executive Summary

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