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Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate
1458-18-0 | DTXSID8057645

Searched by CAS-RN: Found 1 result for '1458-18-0'.

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Intrinsic Properties

Molecular Formula: C6H5Cl2N3O2

Average Mass: 222.03 g/mol

Monoisotopic Mass: 220.975882 g/mol

Structural Identifiers

IUPAC Name: Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate

SMILES: COC(=O)C1=NC(Cl)=C(Cl)N=C1N

InChI String: InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)

InChIKey: USYMCUGEGUFUBI-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/DTXSID8057645 (accessed May 21, 2018), Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.86 (5)

-

2.29

-

5.87e-01 to 3.48

-

Water Solubility

-

3.77e-03 (4)

-

3.22e-03

-

1.33e-04 to 8.52e-03

mol/L

Density

-

1.56 (2)

-

1.56

-

1.54 to 1.59

g/cm^3

Flash Point

-

163 (2)

-

163

-

156 to 170

°C

Melting Point

-

132 (4)

-

131

-

116 to 151

°C

Boiling Point

-

312 (5)

-

326

-

241 to 357

°C

Surface Tension

-

65.4 (1)

- - - -

dyn/cm

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.26e-05 (4)

-

1.12e-05

-

5.36e-07 to 2.76e-05

mmHg

Viscosity

-

14.3 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.25 (1)

- - - - -

Henry's Law

-

6.98e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

48.2 (1)

- - - -

cm^3

Molar Volume

-

140 (1)

- - - -

cm^3

Polarizability

-

19.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.86 (5)

2.29

5.87e-01 to 3.48

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.36

Not Available

Not Available

NICEATM

6.00e-01

Not Available

Available

ACD/Labs Consensus

2.29

Not Available

Not Available

ACD/Labs

3.48

Not Available

Not Available

OPERA

5.87e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.77e-03 (4)

3.22e-03

1.33e-04 to 8.52e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.47e-03 mol/L

Not Available

Not Available

NICEATM

1.33e-04 mol/L

Not Available

Available

TEST

4.98e-03 mol/L

TEST Report

Not Available

OPERA

8.52e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.56 (2)

1.56

1.54 to 1.59

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59 g/cm^3

Not Available

Not Available

TEST

1.54 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

163 (2)

163

156 to 170

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

170 °C

Not Available

Not Available

TEST

156 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

132 (4)

131

116 to 151

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

116 °C

Not Available

Not Available

NICEATM

138 °C

Not Available

Available

TEST

124 °C

TEST Report

Not Available

OPERA

151 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

312 (5)

326

241 to 357

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

326 °C

Not Available

Not Available

NICEATM

241 °C

Not Available

Available

ACD/Labs

357 °C

Not Available

Not Available

TEST

312 °C

TEST Report

Not Available

OPERA

326 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

65.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

65.4 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.26e-05 (4)

1.12e-05

5.36e-07 to 2.76e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.36e-07 mmHg

Not Available

Available

ACD/Labs

2.76e-05 mmHg

Not Available

Not Available

TEST

1.95e-05 mmHg

TEST Report

Not Available

OPERA

2.93e-06 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

14.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

14.3 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.25

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.98e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.98e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

48.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

140 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

38.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.49e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.82e-01 (1)

- - - -

days

Bioconcentration Factor

-

192 (3)

-

6.55

-

4.31 to 564

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

38.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

38.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.49e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.82e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.82e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

192 (3)

6.55

4.31 to 564

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

564

Not Available

Available

TEST

4.31

TEST Report

Not Available

OPERA

6.55

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate
2-Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester
1458-18-0 Active CAS-RN
EINECS 215-947-7
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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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