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Imidazo(4,5-f)quinoxaline, 2-bromo-3,7-dimethyl-
138336-12-6 | DTXSID50160603

Searched by CAS-RN: Found 1 result for '138336-12-6'.

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Intrinsic Properties

Molecular Formula: C11H9BrN4

Average Mass: 277.125 g/mol

Monoisotopic Mass: 276.001059 g/mol

Structural Identifiers

IUPAC Name: 2-Bromo-3,7-dimethyl-3H-imidazo[4,5-f]quinoxaline

SMILES: CN1C(Br)=NC2=C1C=CC1=NC(C)=CN=C21

InChI String: InChI=1S/C11H9BrN4/c1-6-5-13-9-7(14-6)3-4-8-10(9)15-11(12)16(8)2/h3-5H,1-2H3

InChIKey: YEVOUDSGWQJNJH-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/DTXSID50160603 (accessed July 21, 2018), Imidazo(4,5-f)quinoxaline, 2-bromo-3,7-dimethyl-

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

-

2.02 (5)

-

2.27

-

9.16e-01 to 2.41

-

Water Solubility

-

4.10e-04 (4)

-

2.45e-04

-

4.66e-05 to 1.10e-03

mol/L

Density

-

1.68 (2)

-

1.68

-

1.63 to 1.73

g/cm^3

Flash Point

-

233 (2)

-

233

-

222 to 243

°C

Melting Point

-

175 (4)

-

175

-

159 to 194

°C

Boiling Point

-

375 (5)

-

377

-

311 to 444

°C

Surface Tension

-

55.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

115 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.51e-06 (4)

-

8.33e-07

-

4.34e-08 to 4.31e-06

mmHg

LogKoa: Octanol-Air

-

9.35 (1)

- - - - -

Henry's Law

-

2.69e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

65.9 (1)

- - - -

cm^3

Molar Volume

-

160 (1)

- - - -

cm^3

Polarizability

-

26.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.02 (5)

2.27

9.16e-01 to 2.41

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.34

Not Available

Not Available

NICEATM

9.16e-01

Not Available

Available

ACD/Labs Consensus

2.27

Not Available

Not Available

ACD/Labs

2.41

Not Available

Not Available

OPERA

2.19

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.10e-04 (4)

2.45e-04

4.66e-05 to 1.10e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.66e-05 mol/L

Not Available

Not Available

NICEATM

1.10e-03 mol/L

Not Available

Available

OPERA

2.41e-04 mol/L

OPERA Model Report

Available

TEST

2.50e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.68 (2)

1.68

1.63 to 1.73

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.73 g/cm^3

Not Available

Not Available

TEST

1.63 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

233 (2)

233

222 to 243

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

222 °C

Not Available

Not Available

TEST

243 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

175 (4)

175

159 to 194

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

180 °C

Not Available

Not Available

NICEATM

194 °C

Not Available

Available

OPERA

159 °C

OPERA Model Report

Available

TEST

169 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

375 (5)

377

311 to 444

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

430 °C

Not Available

Not Available

NICEATM

313 °C

Not Available

Available

ACD/Labs

444 °C

Not Available

Not Available

OPERA

311 °C

OPERA Model Report

Available

TEST

377 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.6 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

115 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.51e-06 (4)

8.33e-07

4.34e-08 to 4.31e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.31e-06 mmHg

Not Available

Available

ACD/Labs

4.34e-08 mmHg

Not Available

Not Available

OPERA

1.49e-06 mmHg

OPERA Model Report

Available

TEST

1.75e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.35

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.69e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.69e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.76

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

65.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

65.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

160 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2290 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.90e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.02e-01 (1)

- - - -

days

Bioconcentration Factor

-

196000 (3)

-

47.0

-

7.15 to 588000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2290 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2290 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.90e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.90e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.02e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.02e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

196000 (3)

47.0

7.15 to 588000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

588000

Not Available

Available

OPERA

7.15

OPERA Model Report

Available

TEST

47.0

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Imidazo(4,5-f)quinoxaline, 2-bromo-3,7-dimethyl-
2-Bromo-3,7-dimethyl-3H-imidazo[4,5-f]quinoxaline
3H-Imidazo[4,5-f]quinoxaline, 2-bromo-3,7-dimethyl-
138336-12-6 Active CAS-RN
2-Bromo-3,7-dimethylimidazo(4,5-f)quinoxaline
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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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