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2-Ethyl-6-methylpyrazine
13925-03-6 | DTXSID60160977

Searched by CAS-RN: Found 1 result for '13925-03-6'.

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Intrinsic Properties

Molecular Formula: C7H10N2

Average Mass: 122.171 g/mol

Monoisotopic Mass: 122.084398 g/mol

Structural Identifiers

IUPAC Name: 2-Ethyl-6-methylpyrazine

SMILES: CCC1=NC(C)=CN=C1

InChI String: InChI=1S/C7H10N2/c1-3-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3

InChIKey: RAFHQTNQEZECFL-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/DTXSID60160977 (accessed April 25, 2018), 2-Ethyl-6-methylpyrazine

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

-

1.10 (5)

-

1.06

-

7.88e-01 to 1.53

-

Water Solubility

-

1.73e-01 (4)

-

2.05e-01

-

4.01e-02 to 2.43e-01

mol/L

Density

-

9.90e-01 (2)

-

9.90e-01

-

9.78e-01 to 1.00

g/cm^3

Flash Point

-

66.1 (2)

-

66.1

-

62.7 to 69.5

°C

Melting Point

-

17.3 (4)

-

17.8

-

-1.81 to 35.5

°C

Boiling Point

80.0 (1)

171 (5)

-

170

80.0

151 to 189

°C

Surface Tension

-

35.5 (2)

-

35.5

-

33.3 to 37.8

dyn/cm

Thermal Conductivity

-

130 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.49 (4)

-

1.62

-

7.23e-01 to 2.01

mmHg

Viscosity

-

2.32 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.47 (1)

- - - - -

Henry's Law

-

6.74e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

36.8 (1)

- - - -

cm^3

Molar Volume

-

125 (1)

- - - -

cm^3

Polarizability

-

14.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.10 (5)

1.06

7.88e-01 to 1.53

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.53

Not Available

Not Available

NICEATM

9.31e-01

Not Available

Available

ACD/Labs Consensus

1.06

Not Available

Not Available

ACD/Labs

1.17

Not Available

Not Available

OPERA

7.88e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.73e-01 (4)

2.05e-01

4.01e-02 to 2.43e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.01e-02 mol/L

Not Available

Not Available

NICEATM

1.96e-01 mol/L

Not Available

Available

OPERA

2.43e-01 mol/L

OPERA Model Report

Available

TEST

2.13e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.90e-01 (2)

9.90e-01

9.78e-01 to 1.00

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.78e-01 g/cm^3

Not Available

Not Available

TEST

1.00 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

66.1 (2)

66.1

62.7 to 69.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.7 °C

Not Available

Not Available

TEST

69.5 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

17.3 (4)

17.8

-1.81 to 35.5

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

17.1 °C

Not Available

Not Available

NICEATM

18.5 °C

Not Available

Available

OPERA

35.5 °C

OPERA Model Report

Available

TEST

-1.81 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

80.0 (1)

-

80.0

Predicted

171 (5)

170

151 to 189

Experimental

Source

Result

Food and Agriculture Organization of the United Nations

80.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

189 °C

Not Available

Not Available

NICEATM

151 °C

Not Available

Available

ACD/Labs

170 °C

Not Available

Not Available

OPERA

167 °C

OPERA Model Report

Available

TEST

178 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.5 (2)

35.5

33.3 to 37.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.8 dyn/cm

Not Available

Not Available

TEST

33.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

130 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.49 (4)

1.62

7.23e-01 to 2.01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.01 mmHg

Not Available

Available

ACD/Labs

1.98 mmHg

Not Available

Not Available

OPERA

7.23e-01 mmHg

OPERA Model Report

Available

TEST

1.26 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.32 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.47

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.74e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.74e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

36.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

125 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

125 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

14.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

45.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.52e-01 (1)

- - - -

days

Bioconcentration Factor

-

1620 (3)

-

5.42

-

3.16 to 4860

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

45.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

45.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.39e-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

3.52e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.52e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1620 (3)

5.42

3.16 to 4860

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4860

Not Available

Available

OPERA

3.16

OPERA Model Report

Available

TEST

5.42

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Ethyl-6-methylpyrazine
Pyrazine, 2-ethyl-6-methyl-
13925-03-6 Active CAS-RN
EINECS 237-692-0
UNII-A9BL9OKQ7T FDA Registry Number
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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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