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2-Pyridinamine, N-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-
79614-71-4 | DTXSID70229802

Searched by CAS-RN: Found 1 result for '79614-71-4'.

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Intrinsic Properties

Molecular Formula: C13H5ClF6N4O4

Average Mass: 430.65 g/mol

Monoisotopic Mass: 429.990351 g/mol

Structural Identifiers

IUPAC Name: N-[3-Chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine

SMILES: [O-][N+](=O)C1=C(NC2=NC=C(C=C2)C(F)(F)F)C(=C(Cl)C(=C1)C(F)(F)F)[N+]([O-])=O

InChI String: InChI=1S/C13H5ClF6N4O4/c14-9-6(13(18,19)20)3-7(23(25)26)10(11(9)24(27)28)22-8-2-1-5(4-21-8)12(15,16)17/h1-4H,(H,21,22)

InChIKey: ZHSJDPLEMDPLAG-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/DTXSID70229802 (accessed May 21, 2018), 2-Pyridinamine, N-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-

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

-

4.37 (5)

-

3.97

-

2.85 to 6.85

-

Water Solubility

-

4.65e-06 (4)

-

3.01e-06

-

2.30e-07 to 1.24e-05

mol/L

Density

-

1.74 (2)

-

1.74

-

1.71 to 1.76

g/cm^3

Flash Point

-

186 (2)

-

186

-

185 to 187

°C

Melting Point

-

145 (4)

-

137

-

124 to 182

°C

Boiling Point

-

374 (5)

-

386

-

307 to 435

°C

Surface Tension

-

46.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.27e-07 (4)

-

8.97e-09

-

9.62e-11 to 3.69e-06

mmHg

LogKoa: Octanol-Air

-

11.4 (1)

- - - - -

Henry's Law

-

1.62e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

81.7 (1)

- - - -

cm^3

Molar Volume

-

251 (1)

- - - -

cm^3

Polarizability

-

32.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.37 (5)

3.97

2.85 to 6.85

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.63

Not Available

Not Available

NICEATM

2.85

Not Available

Available

ACD/Labs Consensus

4.56

Not Available

Not Available

ACD/Labs

6.85

Not Available

Not Available

OPERA

3.97

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.65e-06 (4)

3.01e-06

2.30e-07 to 1.24e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.65e-06 mol/L

Not Available

Not Available

NICEATM

1.24e-05 mol/L

Not Available

Available

OPERA

2.30e-07 mol/L

OPERA Model Report

Available

TEST

2.38e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.74 (2)

1.74

1.71 to 1.76

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71 g/cm^3

Not Available

Not Available

TEST

1.76 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

186 (2)

186

185 to 187

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

187 °C

Not Available

Not Available

TEST

185 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

145 (4)

137

124 to 182

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

182 °C

Not Available

Not Available

NICEATM

148 °C

Not Available

Available

OPERA

126 °C

OPERA Model Report

Available

TEST

124 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

374 (5)

386

307 to 435

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

435 °C

Not Available

Not Available

NICEATM

307 °C

Not Available

Available

ACD/Labs

386 °C

Not Available

Not Available

OPERA

349 °C

OPERA Model Report

Available

TEST

393 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.27e-07 (4)

8.97e-09

9.62e-11 to 3.69e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.15e-09 mmHg

Not Available

Available

ACD/Labs

3.69e-06 mmHg

Not Available

Not Available

OPERA

9.62e-11 mmHg

OPERA Model Report

Available

TEST

1.68e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.62e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.62e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

81.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

81.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

251 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

251 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1240 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.24e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.22 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.36e-01 (1)

- - - -

days

Bioconcentration Factor

-

228000 (3)

-

41400

-

80.7 to 642000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1240 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1240 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.24e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.24e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.22 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.36e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.36e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

228000 (3)

41400

80.7 to 642000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

642000

Not Available

Available

OPERA

41400

OPERA Model Report

Available

TEST

80.7

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Pyridinamine, N-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-
N-[3-Chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine
2-Pyridinamine, N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-
79614-71-4 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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