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1H-Imidazo(4,5-c)pyridine, 4-chloro-2-(4-methylphenyl)-
75008-01-4 | DTXSID20225990

Searched by CAS-RN: Found 1 result for '75008-01-4'.

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Intrinsic Properties

Molecular Formula: C13H10ClN3

Average Mass: 243.69 g/mol

Monoisotopic Mass: 243.056325 g/mol

Structural Identifiers

IUPAC Name: 4-Chloro-2-(4-methylphenyl)-1H-imidazo[4,5-c]pyridine

SMILES: CC1=CC=C(C=C1)C1=NC2=C(N1)C=CN=C2Cl

InChI String: InChI=1S/C13H10ClN3/c1-8-2-4-9(5-3-8)13-16-10-6-7-15-12(14)11(10)17-13/h2-7H,1H3,(H,16,17)

InChIKey: LTHKQJZPYLOBCE-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/DTXSID20225990 (accessed July 22, 2018), 1H-Imidazo(4,5-c)pyridine, 4-chloro-2-(4-methylphenyl)-

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

-

3.12 (5)

-

3.16

-

2.50 to 3.52

-

Water Solubility

-

2.09e-04 (4)

-

1.93e-04

-

1.29e-05 to 4.37e-04

mol/L

Density

-

1.34 (2)

-

1.34

-

1.34

g/cm^3

Flash Point

-

248 (2)

-

248

-

230 to 266

°C

Melting Point

-

183 (4)

-

176

-

155 to 224

°C

Boiling Point

-

401 (5)

-

423

-

324 to 468

°C

Surface Tension

-

59.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.92e-06 (4)

-

3.27e-07

-

9.79e-09 to 1.10e-05

mmHg

LogKoa: Octanol-Air

-

11.2 (1)

- - - - -

Henry's Law

-

6.35e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.68 (1)

- - - - -

Molar Refractivity

-

69.0 (1)

- - - -

cm^3

Molar Volume

-

182 (1)

- - - -

cm^3

Polarizability

-

27.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.12 (5)

3.16

2.50 to 3.52

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.16

Not Available

Not Available

NICEATM

2.50

Not Available

Available

ACD/Labs Consensus

3.52

Not Available

Not Available

ACD/Labs

3.48

Not Available

Not Available

OPERA

2.95

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.09e-04 (4)

1.93e-04

1.29e-05 to 4.37e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.09e-04 mol/L

Not Available

Not Available

NICEATM

4.37e-04 mol/L

Not Available

Available

OPERA

1.76e-04 mol/L

OPERA Model Report

Available

TEST

1.29e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (2)

1.34

1.34

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

248 (2)

248

230 to 266

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

266 °C

Not Available

Not Available

TEST

230 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

183 (4)

176

155 to 224

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

194 °C

Not Available

Not Available

NICEATM

159 °C

Not Available

Available

OPERA

155 °C

OPERA Model Report

Available

TEST

224 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

401 (5)

423

324 to 468

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

468 °C

Not Available

Not Available

NICEATM

328 °C

Not Available

Available

ACD/Labs

463 °C

Not Available

Not Available

OPERA

324 °C

OPERA Model Report

Available

TEST

423 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

59.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.92e-06 (4)

3.27e-07

9.79e-09 to 1.10e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.10e-05 mmHg

Not Available

Available

ACD/Labs

9.79e-09 mmHg

Not Available

Not Available

OPERA

6.29e-07 mmHg

OPERA Model Report

Available

TEST

2.52e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.35e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.35e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

69.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

182 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

182 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1440 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.72e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.17 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.73e-01 (1)

- - - -

days

Bioconcentration Factor

-

248 (3)

-

67.7

-

51.2 to 625

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1440 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1440 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.72e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.72e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.17 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.73e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

248 (3)

67.7

51.2 to 625

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

625

Not Available

Available

OPERA

67.7

OPERA Model Report

Available

TEST

51.2

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Imidazo(4,5-c)pyridine, 4-chloro-2-(4-methylphenyl)-
4-Chloro-2-(4-methylphenyl)-1H-imidazo[4,5-c]pyridine
1H-Imidazo[4,5-c]pyridine, 4-chloro-2-(4-methylphenyl)-
75008-01-4 Active CAS-RN
4-Chloro-2-(4-methylphenyl)-1H-imidazo(4,5-c)pyridine
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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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