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Benzene, 1-dimethylamino-4-(2,2-dicyanoethenyl)-
2826-28-0 | DTXSID70182509

Searched by CAS-RN: Found 1 result for '2826-28-0'.

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Intrinsic Properties

Molecular Formula: C12H11N3

Average Mass: 197.241 g/mol

Monoisotopic Mass: 197.095297 g/mol

Structural Identifiers

IUPAC Name: {[4-(Dimethylamino)phenyl]methylidene}propanedinitrile

SMILES: CN(C)C1=CC=C(C=C(C#N)C#N)C=C1

InChI String: InChI=1S/C12H11N3/c1-15(2)12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,1-2H3

InChIKey: IYNONQVNLZATDK-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/DTXSID70182509 (accessed May 21, 2018), Benzene, 1-dimethylamino-4-(2,2-dicyanoethenyl)-

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

-

2.37 (5)

-

2.29

-

2.15 to 2.70

-

Water Solubility

-

2.53e-03 (4)

-

1.31e-03

-

7.52e-04 to 6.73e-03

mol/L

Density

-

1.19 (1)

- - - -

g/cm^3

Flash Point

-

170 (2)

-

170

-

166 to 175

°C

Melting Point

1.00 (1)

110 (4)

-

116

1.00

90.4 to 118

°C

Boiling Point

-

333 (5)

-

332

-

292 to 370

°C

Surface Tension

-

37.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.58e-05 (3)

-

2.94e-05

-

1.11e-05 to 1.27e-04

mmHg

LogKoa: Octanol-Air

-

7.38 (1)

- - - - -

Henry's Law

-

3.38e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.37 (5)

2.29

2.15 to 2.70

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.29

Not Available

Not Available

NICEATM

2.15

Not Available

Available

ACD/Labs Consensus

2.22

Not Available

Not Available

ACD/Labs

2.48

Not Available

Not Available

OPERA

2.70

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.53e-03 (4)

1.31e-03

7.52e-04 to 6.73e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.37e-03 mol/L

Not Available

Not Available

NICEATM

6.73e-03 mol/L

Not Available

Available

OPERA

7.52e-04 mol/L

OPERA Model Report

Available

TEST

1.26e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.19 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

170 (2)

170

166 to 175

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

166 °C

Not Available

Not Available

TEST

175 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

1.00 (1)

-

1.00

Predicted

110 (4)

116

90.4 to 118

Experimental

Source

Result

MolMall

1.00 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

116 °C

Not Available

Not Available

NICEATM

117 °C

Not Available

Available

OPERA

90.4 °C

OPERA Model Report

Available

TEST

118 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

333 (5)

332

292 to 370

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

361 °C

Not Available

Not Available

NICEATM

332 °C

Not Available

Available

ACD/Labs

370 °C

Not Available

Not Available

OPERA

310 °C

OPERA Model Report

Available

TEST

292 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

37.9 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.58e-05 (3)

2.94e-05

1.11e-05 to 1.27e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.27e-04 mmHg

Not Available

Available

ACD/Labs

1.11e-05 mmHg

Not Available

Not Available

OPERA

2.94e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.38e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.38e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

125 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.92 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.13 (1)

- - - -

days

Bioconcentration Factor

-

543 (2)

-

543

-

5.83 to 1080

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

125 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

125 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.92 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.92 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.13 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

543 (2)

543

5.83 to 1080

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1080

Not Available

Available

OPERA

5.83

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzene, 1-dimethylamino-4-(2,2-dicyanoethenyl)-
{[4-(Dimethylamino)phenyl]methylidene}propanedinitrile
Propanedinitrile, 2-[[4-(dimethylamino)phenyl]methylene]-
2826-28-0 Active CAS-RN
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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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