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2H-Benzimidazol-2-one, 1,3-dihydro-5-chloro-1-methyl-3-(3-thienyl)-
89660-06-0 | DTXSID40237818

Searched by CAS-RN: Found 1 result for '89660-06-0'.

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Intrinsic Properties

Molecular Formula: C12H9ClN2OS

Average Mass: 264.73 g/mol

Monoisotopic Mass: 264.012412 g/mol

Structural Identifiers

IUPAC Name: 5-Chloro-1-methyl-3-(thiophen-3-yl)-1,3-dihydro-2H-benzimidazol-2-one

SMILES: CN1C(=O)N(C2=CSC=C2)C2=C1C=CC(Cl)=C2

InChI String: InChI=1S/C12H9ClN2OS/c1-14-10-3-2-8(13)6-11(10)15(12(14)16)9-4-5-17-7-9/h2-7H,1H3

InChIKey: BLWVHRFHMJZEOT-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/DTXSID40237818 (accessed April 22, 2018), 2H-Benzimidazol-2-one, 1,3-dihydro-5-chloro-1-methyl-3-(3-thienyl)-

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

-

2.85 (5)

-

3.03

-

2.27 to 3.17

-

Water Solubility

-

2.57e-04 (4)

-

6.16e-05

-

5.53e-05 to 8.50e-04

mol/L

Density

-

1.41 (2)

-

1.41

-

1.37 to 1.45

g/cm^3

Flash Point

-

196 (2)

-

196

-

190 to 202

°C

Melting Point

-

140 (4)

-

142

-

97.9 to 179

°C

Boiling Point

-

369 (5)

-

382

-

305 to 411

°C

Surface Tension

-

58.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.14e-04 (4)

-

1.44e-06

-

5.98e-07 to 4.53e-04

mmHg

Viscosity

-

26.3 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.16 (1)

- - - - -

Henry's Law

-

1.31e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.68 (1)

- - - - -

Molar Refractivity

-

68.9 (1)

- - - -

cm^3

Molar Volume

-

183 (1)

- - - -

cm^3

Polarizability

-

27.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.85 (5)

3.03

2.27 to 3.17

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.27

Not Available

Not Available

NICEATM

3.03

Not Available

Available

ACD/Labs Consensus

3.12

Not Available

Not Available

ACD/Labs

2.64

Not Available

Not Available

OPERA

3.17

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.57e-04 (4)

6.16e-05

5.53e-05 to 8.50e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.50e-04 mol/L

Not Available

Not Available

NICEATM

6.01e-05 mol/L

Not Available

Available

OPERA

5.53e-05 mol/L

OPERA Model Report

Available

TEST

6.31e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (2)

1.41

1.37 to 1.45

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.45 g/cm^3

Not Available

Not Available

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

196 (2)

196

190 to 202

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

202 °C

Not Available

Not Available

TEST

190 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

140 (4)

142

97.9 to 179

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

154 °C

Not Available

Not Available

NICEATM

179 °C

Not Available

Available

OPERA

97.9 °C

OPERA Model Report

Available

TEST

130 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

369 (5)

382

305 to 411

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

393 °C

Not Available

Not Available

NICEATM

305 °C

Not Available

Available

ACD/Labs

411 °C

Not Available

Not Available

OPERA

353 °C

OPERA Model Report

Available

TEST

382 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

58.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.14e-04 (4)

1.44e-06

5.98e-07 to 4.53e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.53e-04 mmHg

Not Available

Available

ACD/Labs

5.98e-07 mmHg

Not Available

Not Available

OPERA

2.08e-06 mmHg

OPERA Model Report

Available

TEST

7.93e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

26.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

26.3 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.16

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.31e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

68.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

183 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

183 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

351 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.40e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.18 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.68e-01 (1)

- - - -

days

Bioconcentration Factor

-

65.0 (3)

-

53.2

-

36.5 to 105

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

351 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

351 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.40e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.40e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.18 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.68e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.68e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

65.0 (3)

53.2

36.5 to 105

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

105

Not Available

Available

OPERA

53.2

OPERA Model Report

Available

TEST

36.5

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2H-Benzimidazol-2-one, 1,3-dihydro-5-chloro-1-methyl-3-(3-thienyl)-
5-Chloro-1-methyl-3-(thiophen-3-yl)-1,3-dihydro-2H-benzimidazol-2-one
2H-Benzimidazol-2-one, 5-chloro-1,3-dihydro-1-methyl-3-(3-thienyl)-
89660-06-0 Active CAS-RN
BRN 5048473
1,3-Dihydro-5-chloro-1-methyl-3-(3-thienyl)-2H-benzimidazol-2-one
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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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