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Urea, N-(2,6-dimethylphenyl)-N'-(imino((2-methoxyethyl)amino)methyl)-, monohydrochloride
68656-87-1 | DTXSID00218784

Searched by InChIKey Skeleton: Found 1 result for 'JVTVUPFNUQUUBL'.

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Intrinsic Properties

Molecular Formula: C13H21ClN4O2

Average Mass: 300.79 g/mol

Monoisotopic Mass: 300.135304 g/mol

Structural Identifiers

IUPAC Name: N-(2,6-Dimethylphenyl)-N'-[N'-(2-methoxyethyl)carbamimidoyl]urea--hydrogen chloride (1/1)

SMILES: Cl.COCC\N=C(/N)NC(=O)NC1=C(C)C=CC=C1C

InChI String: InChI=1S/C13H20N4O2.ClH/c1-9-5-4-6-10(2)11(9)16-13(18)17-12(14)15-7-8-19-3;/h4-6H,7-8H2,1-3H3,(H4,14,15,16,17,18);1H

InChIKey: JVTVUPFNUQUUBL-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/DTXSID00218784 (accessed July 22, 2018), Urea, N-(2,6-dimethylphenyl)-N'-(imino((2-methoxyethyl)amino)methyl)-, monohydrochloride

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

-

1.48 (4)

-

1.55

-

9.05e-01 to 1.93

-

Water Solubility

-

1.08e-03 (3)

-

7.84e-04

-

5.42e-04 to 1.93e-03

mol/L

Density

-

1.34 (2)

-

1.34

-

1.17 to 1.50

g/cm^3

Flash Point

-

177 (1)

- - - -

°C

Melting Point

-

179 (3)

-

175

-

171 to 193

°C

Boiling Point

-

278 (2)

-

278

-

264 to 293

°C

Surface Tension

-

40.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.25e-07 (3)

-

6.21e-08

-

3.79e-10 to 9.11e-07

mmHg

LogKoa: Octanol-Air

-

9.24 (1)

- - - - -

Henry's Law

-

3.21e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

72.7 (1)

- - - -

cm^3

Molar Volume

-

226 (1)

- - - -

cm^3

Polarizability

-

28.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.48 (4)

1.55

9.05e-01 to 1.93

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.63

Not Available

Available

ACD/Labs Consensus

1.93

Not Available

Not Available

ACD/Labs

1.47

Not Available

Not Available

OPERA

9.05e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.08e-03 (3)

7.84e-04

5.42e-04 to 1.93e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.84e-04 mol/L

Not Available

Available

OPERA

1.93e-03 mol/L

OPERA Model Report

Available

TEST

5.42e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (2)

1.34

1.17 to 1.50

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.17 g/cm^3

Not Available

Not Available

TEST

1.50 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

177 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

177 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

179 (3)

175

171 to 193

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

193 °C

Not Available

Available

OPERA

175 °C

OPERA Model Report

Available

TEST

171 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

278 (2)

278

264 to 293

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

293 °C

Not Available

Available

OPERA

264 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.25e-07 (3)

6.21e-08

3.79e-10 to 9.11e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.11e-07 mmHg

Not Available

Available

OPERA

3.79e-10 mmHg

OPERA Model Report

Available

TEST

6.21e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.24

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.21e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.21e-10 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

72.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

72.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

226 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

226 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

459 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.72e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.45e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.21 (3)

-

6.50

-

1.71 to 7.43

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

459 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

459 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.72e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.72e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.45e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.45e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.21 (3)

6.50

1.71 to 7.43

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.43

Not Available

Available

OPERA

6.50

OPERA Model Report

Available

TEST

1.71

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Urea, N-(2,6-dimethylphenyl)-N'-(imino((2-methoxyethyl)amino)methyl)-, monohydrochloride
N-(2,6-Dimethylphenyl)-N'-[N'-(2-methoxyethyl)carbamimidoyl]urea--hydrogen chloride (1/1)
Urea, N-[(E)-amino[(2-methoxyethyl)imino]methyl]-N'-(2,6-dimethylphenyl)-, hydrochloride (1:1)
68656-87-1 Active CAS-RN
N-(2,6-Dimethylphenyl)-N'-(imino((2-methoxyethyl)amino)methyl)urea hydrochloride
1-(2-Methoxyethyl)amidino-3-(2,6-xylyl)-urea hydrochloride
Urea, 1-(2-methoxyethyl)amidino-3-(2,6-xylyl)-, hydrochloride
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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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