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Isocarbamid
30979-48-7 | DTXSID70184967

Searched by Approved Name: Found 1 result for 'Isocarbamid [ISO]'.

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Intrinsic Properties

Molecular Formula: C8H15N3O2

Average Mass: 185.227 g/mol

Monoisotopic Mass: 185.116427 g/mol

Structural Identifiers

IUPAC Name: N-(2-Methylpropyl)-2-oxoimidazolidine-1-carboxamide

SMILES: CC(C)CNC(=O)N1CCNC1=O

InChI String: InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)

InChIKey: SBYAVOHNDJTVPA-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/DTXSID70184967 (accessed July 16, 2018), Isocarbamid

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

-

8.05e-01 (5)

-

1.03

-

-0.720 to 1.61

-

Water Solubility

7.02e-03 (1)

1.75e-02 (4)

-

1.27e-02

7.02e-03

7.53e-03 to 3.69e-02

mol/L

Density

-

1.34 (1)

- - - -

g/cm^3

Flash Point

-

174 (1)

- - - -

°C

Melting Point

95.5 (2)

125 (4)

95.5

124

95.5

91.9 to 162

°C

Boiling Point

-

314 (4)

-

300

-

263 to 394

°C

Vapor Pressure

-

6.96e-04 (3)

-

7.77e-05

-

1.77e-07 to 2.01e-03

mmHg

Viscosity

-

17.0 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.18 (1)

- - - - -

Henry's Law

-

2.70e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.05e-01 (5)

1.03

-0.720 to 1.61

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.03

Not Available

Not Available

NICEATM

1.61

Not Available

Available

ACD/Labs Consensus

6.46e-01

Not Available

Not Available

ACD/Labs

-0.720

Not Available

Not Available

OPERA

1.46

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

7.02e-03 (1)

-

7.02e-03

Predicted

1.75e-02 (4)

1.27e-02

7.53e-03 to 3.69e-02

Experimental

Source

Result

PhysPropNCCT

7.02e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.69e-02 mol/L

Not Available

Not Available

NICEATM

8.19e-03 mol/L

Not Available

Available

OPERA

7.53e-03 mol/L

OPERA Model Report

Available

TEST

1.72e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

174 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

174 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

95.5 (2)

95.5

95.5

Predicted

125 (4)

124

91.9 to 162

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

95.5 °C

PhysPropNCCT

95.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

162 °C

Not Available

Not Available

NICEATM

91.9 °C

Not Available

Available

OPERA

97.7 °C

OPERA Model Report

Available

TEST

150 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

314 (4)

300

263 to 394

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

394 °C

Not Available

Not Available

NICEATM

291 °C

Not Available

Available

OPERA

263 °C

OPERA Model Report

Available

TEST

309 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.96e-04 (3)

7.77e-05

1.77e-07 to 2.01e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.01e-03 mmHg

Not Available

Available

OPERA

7.77e-05 mmHg

OPERA Model Report

Available

TEST

1.77e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

17.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

17.0 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.18

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.70e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.70e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

30.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.86e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.64 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.70e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.40 (3)

-

1.04

-

8.88e-01 to 2.28

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

30.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

30.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.86e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.64 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.70e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.70e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.40 (3)

1.04

8.88e-01 to 2.28

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.88e-01

Not Available

Available

OPERA

2.28

OPERA Model Report

Available

TEST

1.04

TEST Report

Not Available

Found 17 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Isocarbamid
N-(2-Methylpropyl)-2-oxoimidazolidine-1-carboxamide
1-Imidazolidinecarboxamide, N-(2-methylpropyl)-2-oxo-
30979-48-7 Active CAS-RN
Azolamide
EINECS 250-410-0
Imizolamid
1-Isobutylcarbamoyl-imidazolin-2-one
N-Isobutyl-2-oxo-1-imidazolidinecarboxamide
Isocarbamid
Isocarbamide
Isolamid
Merpelan AZ
N-(2-Methylpropyl)-2-oxo-1-imidazolidinecarboxamide
Ozolamid
Imidazolidin-2-on-1-carbonsaeure-isobutylamid
UNII-DSJ5KEN6J3 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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