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Carbamic acid, N-(2-propoxyphenyl)-, 1-((dimethylamino)methyl)cyclohexyl ester, hydrochloride
113873-70-4 | DTXSID50150600

Searched by CAS-RN: Found 1 result for '113873-70-4'.

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Intrinsic Properties

Molecular Formula: C19H31ClN2O3

Average Mass: 370.92 g/mol

Monoisotopic Mass: 370.202321 g/mol

Structural Identifiers

IUPAC Name: 1-[(Dimethylamino)methyl]cyclohexyl (2-propoxyphenyl)carbamate--hydrogen chloride (1/1)

SMILES: Cl.CCCOC1=CC=CC=C1NC(=O)OC1(CN(C)C)CCCCC1

InChI String: InChI=1S/C19H30N2O3.ClH/c1-4-14-23-17-11-7-6-10-16(17)20-18(22)24-19(15-21(2)3)12-8-5-9-13-19;/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,20,22);1H

InChIKey: NJFVGJXRCUEDNB-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/DTXSID50150600 (accessed May 21, 2018), Carbamic acid, N-(2-propoxyphenyl)-, 1-((dimethylamino)methyl)cyclohexyl ester, hydrochloride

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

-

4.48 (4)

-

4.58

-

4.06 to 4.70

-

Water Solubility

-

6.79e-05 (3)

-

6.50e-05

-

1.73e-05 to 1.21e-04

mol/L

Density

-

1.08 (2)

-

1.08

-

1.08 to 1.09

g/cm^3

Flash Point

-

215 (2)

-

215

-

201 to 228

°C

Melting Point

-

109 (3)

-

107

-

81.4 to 138

°C

Boiling Point

-

353 (4)

-

349

-

306 to 409

°C

Surface Tension

-

43.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.79e-07 (4)

-

2.31e-08

-

6.16e-09 to 6.65e-07

mmHg

Viscosity

-

77.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

1.93e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

96.0 (1)

- - - -

cm^3

Molar Volume

-

307 (1)

- - - -

cm^3

Polarizability

-

38.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.48 (4)

4.58

4.06 to 4.70

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.06

Not Available

Available

ACD/Labs Consensus

4.55

Not Available

Not Available

ACD/Labs

4.70

Not Available

Not Available

OPERA

4.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.79e-05 (3)

6.50e-05

1.73e-05 to 1.21e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.73e-05 mol/L

Not Available

Available

OPERA

1.21e-04 mol/L

OPERA Model Report

Available

TEST

6.50e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (2)

1.08

1.08 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.09 g/cm^3

Not Available

Not Available

TEST

1.08 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

215 (2)

215

201 to 228

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

201 °C

Not Available

Not Available

TEST

228 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

109 (3)

107

81.4 to 138

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

81.4 °C

Not Available

Available

TEST

107 °C

TEST Report

Not Available

OPERA

138 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

353 (4)

349

306 to 409

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

306 °C

Not Available

Available

ACD/Labs

409 °C

Not Available

Not Available

TEST

388 °C

TEST Report

Not Available

OPERA

311 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.79e-07 (4)

2.31e-08

6.16e-09 to 6.65e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.16e-09 mmHg

Not Available

Available

ACD/Labs

6.65e-07 mmHg

Not Available

Not Available

TEST

2.33e-08 mmHg

TEST Report

Not Available

OPERA

2.30e-08 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

77.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

77.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.93e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.93e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

96.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

96.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

307 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

307 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2080 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.74e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.65 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.41e-01 (1)

- - - -

days

Bioconcentration Factor

-

23.9 (3)

-

20.4

-

15.8 to 35.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2080 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2080 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.65 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.41e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.41e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

23.9 (3)

20.4

15.8 to 35.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

15.8

Not Available

Available

TEST

35.5

TEST Report

Not Available

OPERA

20.4

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carbamic acid, N-(2-propoxyphenyl)-, 1-((dimethylamino)methyl)cyclohexyl ester, hydrochloride
1-[(Dimethylamino)methyl]cyclohexyl (2-propoxyphenyl)carbamate--hydrogen chloride (1/1)
Carbamic acid, N-(2-propoxyphenyl)-, 1-[(dimethylamino)methyl]cyclohexyl ester, hydrochloride (1:1)
113873-70-4 Active CAS-RN
N-(2-Propoxyphenyl)carbamic acid 1-((dimethylamino)methyl)cyclohexyl ester 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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