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Imidazo(1,2-a)pyridine, 8-methyl-3-nitroso-2-phenyl-
364043-75-4 | DTXSID20189927

Searched by CAS-RN: Found 1 result for '364043-75-4'.

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Intrinsic Properties

Molecular Formula: C14H11N3O

Average Mass: 237.262 g/mol

Monoisotopic Mass: 237.090212 g/mol

Structural Identifiers

IUPAC Name: 8-Methyl-3-nitroso-2-phenylimidazo[1,2-a]pyridine

SMILES: CC1=CC=CN2C(N=O)=C(N=C12)C1=CC=CC=C1

InChI String: InChI=1S/C14H11N3O/c1-10-6-5-9-17-13(10)15-12(14(17)16-18)11-7-3-2-4-8-11/h2-9H,1H3

InChIKey: SBHIZJZPZKBXMO-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/DTXSID20189927 (accessed July 22, 2018), Imidazo(1,2-a)pyridine, 8-methyl-3-nitroso-2-phenyl-

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

-

3.30 (5)

-

2.95

-

1.81 to 4.86

-

Water Solubility

-

3.10e-03 (4)

-

6.90e-05

-

1.54e-05 to 1.22e-02

mol/L

Melting Point

-

161 (4)

-

157

-

134 to 196

°C

Boiling Point

-

341 (3)

-

308

-

301 to 413

°C

Vapor Pressure

-

3.86e-05 (2)

-

3.86e-05

-

1.90e-09 to 7.72e-05

mmHg

LogKoa: Octanol-Air

-

9.66 (1)

- - - - -

Henry's Law

-

4.00e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.30 (5)

2.95

1.81 to 4.86

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.94

Not Available

Not Available

NICEATM

1.81

Not Available

Available

ACD/Labs Consensus

2.95

Not Available

Not Available

ACD/Labs

4.86

Not Available

Not Available

OPERA

2.93

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.10e-03 (4)

6.90e-05

1.54e-05 to 1.22e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.04e-05 mol/L

Not Available

Not Available

NICEATM

1.22e-02 mol/L

Not Available

Available

OPERA

1.54e-05 mol/L

OPERA Model Report

Available

TEST

8.77e-05 mol/L

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

161 (4)

157

134 to 196

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

167 °C

Not Available

Not Available

NICEATM

146 °C

Not Available

Available

OPERA

134 °C

OPERA Model Report

Available

TEST

196 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

341 (3)

308

301 to 413

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

413 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

OPERA

308 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.86e-05 (2)

3.86e-05

1.90e-09 to 7.72e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.72e-05 mmHg

Not Available

Available

OPERA

1.90e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.66

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.00e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.00e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1870 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.56e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.40e-01 (1)

- - - -

days

Bioconcentration Factor

-

4220 (2)

-

4220

-

52.3 to 8380

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1870 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1870 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.56e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.56e-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

1.40e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.40e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4220 (2)

4220

52.3 to 8380

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8380

Not Available

Available

OPERA

52.3

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Imidazo(1,2-a)pyridine, 8-methyl-3-nitroso-2-phenyl-
8-Methyl-3-nitroso-2-phenylimidazo[1,2-a]pyridine
Imidazo[1,2-a]pyridine, 8-methyl-3-nitroso-2-phenyl-
364043-75-4 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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