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5-Benzothiazoleacetic acid, 2-(p-cumenyl)-
36782-45-3 | DTXSID20190250

Searched by CAS-RN: Found 1 result for '36782-45-3'.

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Intrinsic Properties

Molecular Formula: C18H17NO2S

Average Mass: 311.4 g/mol

Monoisotopic Mass: 311.098000 g/mol

Structural Identifiers

IUPAC Name: {2-[4-(Propan-2-yl)phenyl]-1,3-benzothiazol-5-yl}acetic acid

SMILES: CC(C)C1=CC=C(C=C1)C1=NC2=C(S1)C=CC(CC(O)=O)=C2

InChI String: InChI=1S/C18H17NO2S/c1-11(2)13-4-6-14(7-5-13)18-19-15-9-12(10-17(20)21)3-8-16(15)22-18/h3-9,11H,10H2,1-2H3,(H,20,21)

InChIKey: RBULJSNVVSSVKH-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/DTXSID20190250 (accessed April 22, 2018), 5-Benzothiazoleacetic acid, 2-(p-cumenyl)-

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

-

4.65 (5)

-

4.82

-

3.92 to 5.09

-

Water Solubility

-

9.34e-06 (4)

-

9.99e-06

-

6.37e-06 to 1.10e-05

mol/L

Density

-

1.32 (1)

- - - -

g/cm^3

Flash Point

-

256 (2)

-

256

-

252 to 259

°C

Melting Point

-

171 (4)

-

171

-

135 to 207

°C

Boiling Point

-

415 (5)

-

434

-

322 to 493

°C

Vapor Pressure

-

5.71e-07 (4)

-

5.21e-09

-

1.50e-10 to 2.27e-06

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

3.35e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.65 (5)

4.82

3.92 to 5.09

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.82

Not Available

Not Available

NICEATM

3.92

Not Available

Available

ACD/Labs Consensus

4.55

Not Available

Not Available

ACD/Labs

4.89

Not Available

Not Available

OPERA

5.09

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.34e-06 (4)

9.99e-06

6.37e-06 to 1.10e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.37e-06 mol/L

Not Available

Not Available

NICEATM

9.19e-06 mol/L

Not Available

Available

OPERA

1.10e-05 mol/L

OPERA Model Report

Available

TEST

1.08e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

256 (2)

256

252 to 259

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

252 °C

Not Available

Not Available

TEST

259 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

171 (4)

171

135 to 207

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

207 °C

Not Available

Not Available

NICEATM

135 °C

Not Available

Available

OPERA

179 °C

OPERA Model Report

Available

TEST

163 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

415 (5)

434

322 to 493

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

489 °C

Not Available

Not Available

NICEATM

336 °C

Not Available

Available

ACD/Labs

493 °C

Not Available

Not Available

OPERA

322 °C

OPERA Model Report

Available

TEST

434 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.71e-07 (4)

5.21e-09

1.50e-10 to 2.27e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.27e-06 mmHg

Not Available

Available

ACD/Labs

1.50e-10 mmHg

Not Available

Not Available

OPERA

4.38e-09 mmHg

OPERA Model Report

Available

TEST

6.05e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.35e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

872 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.22 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.02 (1)

- - - -

days

Bioconcentration Factor

-

29.9 (3)

-

12.5

-

9.78 to 67.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

872 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

872 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.22 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

29.9 (3)

12.5

9.78 to 67.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.78

Not Available

Available

OPERA

67.4

OPERA Model Report

Available

TEST

12.5

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5-Benzothiazoleacetic acid, 2-(p-cumenyl)-
{2-[4-(Propan-2-yl)phenyl]-1,3-benzothiazol-5-yl}acetic acid
5-Benzothiazoleacetic acid, 2-[4-(1-methylethyl)phenyl]-
36782-45-3 Active CAS-RN
BRN 0808880
2-(p-Cumenyl)-5-benzothiazoleacetic acid
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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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