Success!

Failed to copy.

2H-Benzimidazol-2-one, 1-(1-(4-chlorobenzoyl)ethenyl)-1,3-dihydro-3-methyl-
108664-32-0 | DTXSID50148683

Searched by CAS-RN: Found 1 result for '108664-32-0'.

Image not found
Intrinsic Properties

Molecular Formula: C17H13ClN2O2

Average Mass: 312.75 g/mol

Monoisotopic Mass: 312.066555 g/mol

Structural Identifiers

IUPAC Name: 1-[3-(4-Chlorophenyl)-3-oxoprop-1-en-2-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one

SMILES: CN1C(=O)N(C(=C)C(=O)C2=CC=C(Cl)C=C2)C2=CC=CC=C12

InChI String: InChI=1S/C17H13ClN2O2/c1-11(16(21)12-7-9-13(18)10-8-12)20-15-6-4-3-5-14(15)19(2)17(20)22/h3-10H,1H2,2H3

InChIKey: YOUHQJFZNCEPKX-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID50148683 (accessed May 21, 2018), 2H-Benzimidazol-2-one, 1-(1-(4-chlorobenzoyl)ethenyl)-1,3-dihydro-3-methyl-

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

-

3.28 (5)

-

3.33

-

2.31 to 4.12

-

Water Solubility

-

3.08e-05 (4)

-

3.01e-05

-

1.01e-05 to 5.28e-05

mol/L

Density

-

1.33 (2)

-

1.33

-

1.33 to 1.34

g/cm^3

Flash Point

-

230 (2)

-

230

-

216 to 245

°C

Melting Point

-

167 (4)

-

168

-

155 to 179

°C

Boiling Point

-

399 (5)

-

386

-

318 to 482

°C

Surface Tension

-

53.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.14e-08 (4)

-

6.10e-09

-

1.97e-09 to 3.15e-08

mmHg

Viscosity

-

35.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

3.54e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

84.4 (1)

- - - -

cm^3

Molar Volume

-

234 (1)

- - - -

cm^3

Polarizability

-

33.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.28 (5)

3.33

2.31 to 4.12

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.12

Not Available

Not Available

NICEATM

2.31

Not Available

Available

ACD/Labs Consensus

3.19

Not Available

Not Available

ACD/Labs

3.33

Not Available

Not Available

OPERA

3.47

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.08e-05 (4)

3.01e-05

1.01e-05 to 5.28e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.01e-05 mol/L

Not Available

Not Available

NICEATM

5.28e-05 mol/L

Not Available

Available

TEST

2.90e-05 mol/L

TEST Report

Not Available

OPERA

3.12e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (2)

1.33

1.33 to 1.34

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

230 (2)

230

216 to 245

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

245 °C

Not Available

Not Available

TEST

216 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

167 (4)

168

155 to 179

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

179 °C

Not Available

Not Available

NICEATM

174 °C

Not Available

Available

TEST

162 °C

TEST Report

Not Available

OPERA

155 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

399 (5)

386

318 to 482

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

441 °C

Not Available

Not Available

NICEATM

318 °C

Not Available

Available

ACD/Labs

482 °C

Not Available

Not Available

TEST

386 °C

TEST Report

Not Available

OPERA

369 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.14e-08 (4)

6.10e-09

1.97e-09 to 3.15e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.89e-09 mmHg

Not Available

Available

ACD/Labs

1.97e-09 mmHg

Not Available

Not Available

TEST

3.15e-08 mmHg

TEST Report

Not Available

OPERA

5.31e-09 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

35.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

35.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.54e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

84.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

234 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

234 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1310 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.52e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.49 (1)

- - - -

days

Bioconcentration Factor

-

85.5 (3)

-

51.5

-

30.8 to 174

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1310 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1310 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.52e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.52e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.49 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

85.5 (3)

51.5

30.8 to 174

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

51.5

Not Available

Available

TEST

30.8

TEST Report

Not Available

OPERA

174

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2H-Benzimidazol-2-one, 1-(1-(4-chlorobenzoyl)ethenyl)-1,3-dihydro-3-methyl-
1-[3-(4-Chlorophenyl)-3-oxoprop-1-en-2-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
2H-Benzimidazol-2-one, 1-[1-(4-chlorobenzoyl)ethenyl]-1,3-dihydro-3-methyl-
108664-32-0 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound