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Benzenecarboximidamide, N-(5-chloro-2-methoxyphenyl)-N'-cyclohexyl-2-methyl-, monohydrochloride
55232-81-0 | DTXSID70203748

Searched by CAS-RN: Found 1 result for '55232-81-0'.

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Intrinsic Properties

Molecular Formula: C21H26Cl2N2O

Average Mass: 393.35 g/mol

Monoisotopic Mass: 392.142219 g/mol

Structural Identifiers

IUPAC Name: N-(5-Chloro-2-methoxyphenyl)-N'-cyclohexyl-2-methylbenzene-1-carboximidamide--hydrogen chloride (1/1)

SMILES: Cl.COC1=C(N\C(=N\C2CCCCC2)C2=CC=CC=C2C)C=C(Cl)C=C1

InChI String: InChI=1S/C21H25ClN2O.ClH/c1-15-8-6-7-11-18(15)21(23-17-9-4-3-5-10-17)24-19-14-16(22)12-13-20(19)25-2;/h6-8,11-14,17H,3-5,9-10H2,1-2H3,(H,23,24);1H

InChIKey: UPVGNLWYKOSRQS-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/DTXSID70203748 (accessed May 25, 2018), Benzenecarboximidamide, N-(5-chloro-2-methoxyphenyl)-N'-cyclohexyl-2-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

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

-

6.02 (4)

-

5.94

-

5.32 to 6.90

-

Water Solubility

-

8.96e-05 (3)

-

2.89e-06

-

1.44e-06 to 2.64e-04

mol/L

Density

-

1.20 (1)

- - - -

g/cm^3

Flash Point

-

258 (2)

-

258

-

254 to 261

°C

Melting Point

-

166 (3)

-

147

-

136 to 213

°C

Boiling Point

-

397 (3)

-

370

-

312 to 508

°C

Vapor Pressure

-

9.86e-09 (4)

-

4.21e-09

-

1.87e-10 to 3.08e-08

mmHg

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

9.42e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.02 (4)

5.94

5.32 to 6.90

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.45

Not Available

Available

ACD/Labs Consensus

6.42

Not Available

Not Available

ACD/Labs

6.90

Not Available

Not Available

OPERA

5.32

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.96e-05 (3)

2.89e-06

1.44e-06 to 2.64e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.64e-04 mol/L

Not Available

Available

OPERA

1.44e-06 mol/L

OPERA Model Report

Available

TEST

2.89e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

258 (2)

258

254 to 261

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

261 °C

Not Available

Not Available

TEST

254 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

166 (3)

147

136 to 213

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

147 °C

Not Available

Available

OPERA

213 °C

OPERA Model Report

Available

TEST

136 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

397 (3)

370

312 to 508

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

312 °C

Not Available

Available

ACD/Labs

508 °C

Not Available

Not Available

OPERA

370 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.86e-09 (4)

4.21e-09

1.87e-10 to 3.08e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.21e-09 mmHg

Not Available

Available

ACD/Labs

1.87e-10 mmHg

Not Available

Not Available

OPERA

2.01e-10 mmHg

OPERA Model Report

Available

TEST

3.08e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.42e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.42e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

477 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.35e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.56 (1)

- - - -

days

Bioconcentration Factor

-

136 (3)

-

81.5

-

59.1 to 267

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

477 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

477 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.35e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.35e-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

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.56 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

136 (3)

81.5

59.1 to 267

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

59.1

Not Available

Available

OPERA

267

OPERA Model Report

Available

TEST

81.5

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenecarboximidamide, N-(5-chloro-2-methoxyphenyl)-N'-cyclohexyl-2-methyl-, monohydrochloride
N-(5-Chloro-2-methoxyphenyl)-N'-cyclohexyl-2-methylbenzene-1-carboximidamide--hydrogen chloride (1/1)
Benzenecarboximidamide, N-(5-chloro-2-methoxyphenyl)-N'-cyclohexyl-2-methyl-, hydrochloride (1:1)
55232-81-0 Active CAS-RN
N-Cyclohexyl-N'-(2-methoxy-5-chlorophenyl)-o-toluamidine 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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