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Pyridinium dicyanomethylide
27032-01-5 | DTXSID50181515

Searched by CAS-RN: Found 1 result for '27032-01-5'.

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Intrinsic Properties

Molecular Formula: C8H5N3

Average Mass: 143.149 g/mol

Monoisotopic Mass: 143.048347 g/mol

Structural Identifiers

IUPAC Name: [2-Cyano-2-(pyridin-1-ium-1-yl)ethenylidene]azanide

SMILES: [N-]=C=C(C#N)[N+]1=CC=CC=C1

InChI String: InChI=1S/C8H5N3/c9-6-8(7-10)11-4-2-1-3-5-11/h1-5H

InChIKey: JAEDJYPKXPMACG-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/DTXSID50181515 (accessed June 19, 2018), Pyridinium dicyanomethylide

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

-

-1.30 (3)

-

-1.42

-

-3.12 to 6.49e-01

-

Water Solubility

-

7.04e-03 (2)

-

7.04e-03

-

5.15e-03 to 8.93e-03

mol/L

Melting Point

-

123 (3)

-

125

-

81.0 to 163

°C

Boiling Point

-

298 (3)

-

303

-

265 to 325

°C

Vapor Pressure

-

7.77e-03 (2)

-

7.77e-03

-

3.48e-05 to 1.55e-02

mmHg

LogKoa: Octanol-Air

-

6.09 (1)

- - - - -

Henry's Law

-

1.24e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.30 (3)

-1.42

-3.12 to 6.49e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-3.12

Not Available

Not Available

NICEATM

-1.42

Not Available

Available

OPERA

6.49e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.04e-03 (2)

7.04e-03

5.15e-03 to 8.93e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.15e-03 mol/L

Not Available

Available

OPERA

8.93e-03 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

123 (3)

125

81.0 to 163

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

81.0 °C

Not Available

Not Available

NICEATM

163 °C

Not Available

Available

OPERA

125 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

298 (3)

303

265 to 325

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

303 °C

Not Available

Not Available

NICEATM

265 °C

Not Available

Available

OPERA

325 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.77e-03 (2)

7.77e-03

3.48e-05 to 1.55e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.55e-02 mmHg

Not Available

Available

OPERA

3.48e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.09

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.24e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.24e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

58.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.49e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.02e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.49 (2)

-

3.49

-

1.15 to 5.83

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

58.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

58.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.49e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.02e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.02e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.49 (2)

3.49

1.15 to 5.83

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.15

Not Available

Available

OPERA

5.83

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pyridinium dicyanomethylide
[2-Cyano-2-(pyridin-1-ium-1-yl)ethenylidene]azanide
Pyridinium, 1-(1-cyano-2-iminoethenyl)-, inner salt
27032-01-5 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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