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Propanedinitrile, (1-ethoxyethylidene)-
5417-82-3 | DTXSID1063855

Searched by CAS-RN: Found 1 result for '5417-82-3'.

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Intrinsic Properties

Molecular Formula: C7H8N2O

Average Mass: 136.154 g/mol

Monoisotopic Mass: 136.063663 g/mol

Structural Identifiers

IUPAC Name: (1-Ethoxyethylidene)propanedinitrile

SMILES: CCOC(C)=C(C#N)C#N

InChI String: InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3

InChIKey: BOSVWXDDFBSSIZ-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/DTXSID1063855 (accessed July 23, 2018), Propanedinitrile, (1-ethoxyethylidene)-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

6.79e-01 (5)

-

7.89e-01

-

1.10e-01 to 0.95

-

Water Solubility

-

2.39e-01 (4)

-

1.21e-01

-

1.48e-02 to 6.99e-01

mol/L

Density

-

1.09 (2)

-

1.09

-

1.04 to 1.13

g/cm^3

Flash Point

-

129 (2)

-

129

-

121 to 137

°C

Melting Point

-

46.7 (4)

-

41.7

-

17.3 to 85.9

°C

Boiling Point

-

264 (5)

-

262

-

212 to 313

°C

Surface Tension

-

36.6 (2)

-

36.6

-

33.9 to 39.3

dyn/cm

Vapor Pressure

-

3.13e-02 (3)

-

3.96e-03

-

5.24e-04 to 8.95e-02

mmHg

LogKoa: Octanol-Air

-

4.85 (1)

- - - - -

Henry's Law

-

1.15e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

35.8 (1)

- - - -

cm^3

Molar Volume

-

130 (1)

- - - -

cm^3

Polarizability

-

14.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.79e-01 (5)

7.89e-01

1.10e-01 to 0.95

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.68

Not Available

Not Available

NICEATM

7.89e-01

Not Available

Available

ACD/Labs Consensus

0.95

Not Available

Not Available

ACD/Labs

8.66e-01

Not Available

Not Available

OPERA

1.10e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.39e-01 (4)

1.21e-01

1.48e-02 to 6.99e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.07e-02 mol/L

Not Available

Not Available

NICEATM

1.51e-01 mol/L

Not Available

Available

OPERA

6.99e-01 mol/L

OPERA Model Report

Available

TEST

1.48e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.04 to 1.13

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.04 g/cm^3

Not Available

Not Available

TEST

1.13 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

129 (2)

129

121 to 137

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

137 °C

Not Available

Not Available

TEST

121 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

46.7 (4)

41.7

17.3 to 85.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

22.7 °C

Not Available

Not Available

NICEATM

60.8 °C

Not Available

Available

OPERA

17.3 °C

OPERA Model Report

Available

TEST

85.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

264 (5)

262

212 to 313

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

274 °C

Not Available

Not Available

NICEATM

259 °C

Not Available

Available

ACD/Labs

313 °C

Not Available

Not Available

OPERA

262 °C

OPERA Model Report

Available

TEST

212 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.6 (2)

36.6

33.9 to 39.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.3 dyn/cm

Not Available

Not Available

TEST

33.9 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.13e-02 (3)

3.96e-03

5.24e-04 to 8.95e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.95e-02 mmHg

Not Available

Available

ACD/Labs

5.24e-04 mmHg

Not Available

Not Available

OPERA

3.96e-03 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.15e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.15e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

35.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

130 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

14.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

27.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.91e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.63 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.68e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.37 (2)

-

1.37

-

3.15e-01 to 2.43

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

27.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

27.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.91e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.91e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.63 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.68e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.37 (2)

1.37

3.15e-01 to 2.43

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.15e-01

Not Available

Available

OPERA

2.43

OPERA Model Report

Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Propanedinitrile, (1-ethoxyethylidene)-
(1-Ethoxyethylidene)propanedinitrile
Propanedinitrile, 2-(1-ethoxyethylidene)-
5417-82-3 Active CAS-RN
4-03-00-01196 Beilstein Registry Number
BRN 0906913
EINECS 226-521-5
1-Ethoxyethylidenemalononitrile
(1-Ethoxyethylidene)propanedinitrile
NSC 11585
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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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