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2-pyrimidinemethanamine
75985-45-4 | DTXSID20405311

Searched by Approved Name: Found 1 result for '2-PYRIMIDINEMETHANAMINE'.

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Intrinsic Properties

Molecular Formula: C5H7N3

Average Mass: 109.132 g/mol

Monoisotopic Mass: 109.063997 g/mol

Structural Identifiers

IUPAC Name: 1-(Pyrimidin-2-yl)methanamine

SMILES: NCC1=NC=CC=N1

InChI String: InChI=1S/C5H7N3/c6-4-5-7-2-1-3-8-5/h1-3H,4,6H2

InChIKey: ROSKZJGILXBSFM-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/DTXSID20405311 (accessed July 16, 2018), 2-pyrimidinemethanamine

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

-

-0.711 (4)

-

-0.780

-

-0.834 to -0.449

-

Water Solubility

-

19.2 (3)

-

5.89

-

1.23 to 50.4

mol/L

Density

-

1.12 (2)

-

1.12

-

1.11 to 1.14

g/cm^3

Flash Point

-

97.1 (2)

-

97.1

-

83.7 to 111

°C

Melting Point

-

125 (3)

-

118

-

85.3 to 172

°C

Boiling Point

-

201 (4)

-

203

-

180 to 217

°C

Surface Tension

-

44.4 (2)

-

44.4

-

33.5 to 55.3

dyn/cm

Thermal Conductivity

-

171 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.18e-01 (4)

-

1.75e-01

-

1.33e-03 to 9.19e-01

mmHg

LogKoa: Octanol-Air

-

6.00 (1)

- - - - -

Henry's Law

-

2.54e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

30.9 (1)

- - - -

cm^3

Molar Volume

-

95.9 (1)

- - - -

cm^3

Polarizability

-

12.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.711 (4)

-0.780

-0.834 to -0.449

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.834

Not Available

Available

ACD/Labs Consensus

-0.769

Not Available

Not Available

ACD/Labs

-0.791

Not Available

Not Available

OPERA

-0.449

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

19.2 (3)

5.89

1.23 to 50.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

50.4 mol/L

Not Available

Available

OPERA

5.89 mol/L

OPERA Model Report

Available

TEST

1.23 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.12 (2)

1.12

1.11 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

97.1 (2)

97.1

83.7 to 111

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

83.7 °C

Not Available

Not Available

TEST

111 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

125 (3)

118

85.3 to 172

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

118 °C

Not Available

Available

TEST

85.3 °C

TEST Report

Not Available

OPERA

172 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

201 (4)

203

180 to 217

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

197 °C

Not Available

Available

ACD/Labs

180 °C

Not Available

Not Available

TEST

209 °C

TEST Report

Not Available

OPERA

217 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.4 (2)

44.4

33.5 to 55.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.3 dyn/cm

Not Available

Not Available

TEST

33.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

171 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

171 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.18e-01 (4)

1.75e-01

1.33e-03 to 9.19e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.81e-02 mmHg

Not Available

Available

ACD/Labs

9.19e-01 mmHg

Not Available

Not Available

TEST

2.82e-01 mmHg

TEST Report

Not Available

OPERA

1.33e-03 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.00 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.00

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.54e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.54e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

30.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

95.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

95.9 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

12.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

37.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.12e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.58 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.53e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.06 (3)

-

1.94

-

1.45 to 2.78

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

37.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

37.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.12e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.12e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.58 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.53e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.06 (3)

1.94

1.45 to 2.78

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.94

Not Available

Available

TEST

1.45

TEST Report

Not Available

OPERA

2.78

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-pyrimidinemethanamine
1-(Pyrimidin-2-yl)methanamine
75985-45-4 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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