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1-Piperazinecarboxamide, N-((dimethylamino)carbonyl)-N-methyl-4-(2-pyrimidinyl)-
80712-44-3 | DTXSID70230554

Searched by CAS-RN: Found 1 result for '80712-44-3'.

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Intrinsic Properties

Molecular Formula: C13H20N6O2

Average Mass: 292.343 g/mol

Monoisotopic Mass: 292.164774 g/mol

Structural Identifiers

IUPAC Name: N-(Dimethylcarbamoyl)-N-methyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide

SMILES: CN(C)C(=O)N(C)C(=O)N1CCN(CC1)C1=NC=CC=N1

InChI String: InChI=1S/C13H20N6O2/c1-16(2)12(20)17(3)13(21)19-9-7-18(8-10-19)11-14-5-4-6-15-11/h4-6H,7-10H2,1-3H3

InChIKey: REVJBTTXZRPEHF-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/DTXSID70230554 (accessed July 22, 2018), 1-Piperazinecarboxamide, N-((dimethylamino)carbonyl)-N-methyl-4-(2-pyrimidinyl)-

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

-

4.84e-01 (5)

-

5.25e-01

-

-1.18 to 2.26

-

Water Solubility

-

9.89e-02 (4)

-

5.37e-02

-

1.20e-02 to 2.76e-01

mol/L

Density

-

1.28 (2)

-

1.28

-

1.26 to 1.30

g/cm^3

Flash Point

-

238 (2)

-

238

-

227 to 249

°C

Melting Point

-

153 (4)

-

150

-

132 to 181

°C

Boiling Point

-

375 (5)

-

372

-

304 to 452

°C

Surface Tension

-

58.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.25e-05 (4)

-

2.06e-08

-

2.17e-09 to 1.30e-04

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

9.82e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

76.8 (1)

- - - -

cm^3

Molar Volume

-

232 (1)

- - - -

cm^3

Polarizability

-

30.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.84e-01 (5)

5.25e-01

-1.18 to 2.26

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.69

Not Available

Not Available

NICEATM

5.25e-01

Not Available

Available

ACD/Labs Consensus

1.18e-01

Not Available

Not Available

ACD/Labs

-1.18

Not Available

Not Available

OPERA

2.26

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.89e-02 (4)

5.37e-02

1.20e-02 to 2.76e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.20e-02 mol/L

Not Available

Not Available

NICEATM

2.76e-01 mol/L

Not Available

Available

OPERA

4.31e-02 mol/L

OPERA Model Report

Available

TEST

6.43e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.28 (2)

1.28

1.26 to 1.30

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.26 g/cm^3

Not Available

Not Available

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

238 (2)

238

227 to 249

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

227 °C

Not Available

Not Available

TEST

249 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

153 (4)

150

132 to 181

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

181 °C

Not Available

Not Available

NICEATM

168 °C

Not Available

Available

OPERA

132 °C

OPERA Model Report

Available

TEST

132 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

375 (5)

372

304 to 452

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

433 °C

Not Available

Not Available

NICEATM

304 °C

Not Available

Available

ACD/Labs

452 °C

Not Available

Not Available

OPERA

315 °C

OPERA Model Report

Available

TEST

372 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

58.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.25e-05 (4)

2.06e-08

2.17e-09 to 1.30e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.30e-04 mmHg

Not Available

Available

ACD/Labs

2.38e-08 mmHg

Not Available

Not Available

OPERA

1.74e-08 mmHg

OPERA Model Report

Available

TEST

2.17e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.82e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.82e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

76.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

232 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

232 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

263 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.05e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.4 (3)

-

2.97

-

2.67 to 25.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

263 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

263 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-11 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

6.05e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.05e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.4 (3)

2.97

2.67 to 25.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

25.7

Not Available

Available

OPERA

2.97

OPERA Model Report

Available

TEST

2.67

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Piperazinecarboxamide, N-((dimethylamino)carbonyl)-N-methyl-4-(2-pyrimidinyl)-
N-(Dimethylcarbamoyl)-N-methyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide
1-Piperazinecarboxamide, N-[(dimethylamino)carbonyl]-N-methyl-4-(2-pyrimidinyl)-
80712-44-3 Active CAS-RN
N-((Dimethylamino)carbonyl)-N-methyl-4-(2-pyrimidinyl)-1-piperazinecarboxamide
1-(2-Pyrimidinyl)-4-(2,4,4-trimethylallophanoyl)piperazine
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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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