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N-Methyl-N'-phenylurea
1007-36-9 | DTXSID1074416

Searched by CAS-RN: Found 1 result for '1007-36-9'.

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Intrinsic Properties

Molecular Formula: C8H10N2O

Average Mass: 150.181 g/mol

Monoisotopic Mass: 150.079313 g/mol

Structural Identifiers

IUPAC Name: N-Methyl-N'-phenylurea

SMILES: CNC(=O)NC1=CC=CC=C1

InChI String: InChI=1S/C8H10N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)

InChIKey: SQBHGDSDVWCPHN-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/DTXSID1074416 (accessed July 22, 2018), N-Methyl-N'-phenylurea

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

1.12 (1)

1.05 (5)

-

1.11

1.12

6.80e-01 to 1.29

-

Water Solubility

-

4.77e-02 (4)

-

4.31e-02

-

1.25e-02 to 9.24e-02

mol/L

Density

-

1.14 (2)

-

1.14

-

1.13 to 1.14

g/cm^3

Flash Point

-

112 (2)

-

112

-

98.9 to 125

°C

Melting Point

-

134 (4)

-

146

-

83.2 to 158

°C

Boiling Point

-

261 (5)

-

253

-

232 to 301

°C

Surface Tension

-

44.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.48e-02 (4)

-

7.41e-05

-

5.35e-06 to 5.92e-02

mmHg

Viscosity

-

6.84 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.09 (1)

- - - - -

Henry's Law

-

4.87e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

44.1 (1)

- - - -

cm^3

Molar Volume

-

131 (1)

- - - -

cm^3

Polarizability

-

17.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.12 (1)

-

1.12

Predicted

1.05 (5)

1.11

6.80e-01 to 1.29

Experimental

Source

Result

PhysPropNCCT

1.12

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.17

Not Available

Not Available

NICEATM

6.80e-01

Not Available

Available

ACD/Labs Consensus

1.29

Not Available

Not Available

ACD/Labs

1.11

Not Available

Not Available

OPERA

1.02

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.77e-02 (4)

4.31e-02

1.25e-02 to 9.24e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.57e-02 mol/L

Not Available

Not Available

NICEATM

3.04e-02 mol/L

Not Available

Available

TEST

1.25e-02 mol/L

TEST Report

Not Available

OPERA

9.24e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (2)

1.14

1.13 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.13 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

112 (2)

112

98.9 to 125

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

98.9 °C

Not Available

Not Available

TEST

125 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

134 (4)

146

83.2 to 158

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

83.2 °C

Not Available

Not Available

NICEATM

148 °C

Not Available

Available

TEST

145 °C

TEST Report

Not Available

OPERA

158 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

261 (5)

253

232 to 301

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

301 °C

Not Available

Not Available

NICEATM

249 °C

Not Available

Available

ACD/Labs

232 °C

Not Available

Not Available

TEST

272 °C

TEST Report

Not Available

OPERA

253 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.48e-02 (4)

7.41e-05

5.35e-06 to 5.92e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.08e-04 mmHg

Not Available

Available

ACD/Labs

5.92e-02 mmHg

Not Available

Not Available

TEST

5.35e-06 mmHg

TEST Report

Not Available

OPERA

4.00e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.84 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.09

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.87e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.87e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

44.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

131 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

131 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

19.5 (1)

28.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.48e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.57 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.50e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.65 (3)

-

2.13

-

2.87e-01 to 2.52

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

19.5 (1)

-

-
Predicted

28.9 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

19.5 L/kg

Predicted

Source

Result

Calculation Details

QMRF

OPERA

28.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.48e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.48e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.57 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.50e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.50e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.65 (3)

2.13

2.87e-01 to 2.52

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.87e-01

Not Available

Available

TEST

2.52

TEST Report

Not Available

OPERA

2.13

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-Methyl-N'-phenylurea
Urea, N-methyl-N'-phenyl-
1007-36-9 Active CAS-RN
4-12-00-00734 Beilstein Registry Number
BRN 0742887
Defenuron
1-Methyl-3-phenylurea
NSC 10989
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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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