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Carbamic acid, 3-(o-tolyloxy)propyl ester
63716-27-8 | DTXSID80213131

Searched by CAS-RN: Found 1 result for '63716-27-8'.

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Intrinsic Properties

Molecular Formula: C11H15NO3

Average Mass: 209.245 g/mol

Monoisotopic Mass: 209.105193 g/mol

Structural Identifiers

IUPAC Name: 3-(2-Methylphenoxy)propyl carbamate

SMILES: CC1=CC=CC=C1OCCCOC(N)=O

InChI String: InChI=1S/C11H15NO3/c1-9-5-2-3-6-10(9)14-7-4-8-15-11(12)13/h2-3,5-6H,4,7-8H2,1H3,(H2,12,13)

InChIKey: KLLDCZLNAVUXAE-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/DTXSID80213131 (accessed May 21, 2018), Carbamic acid, 3-(o-tolyloxy)propyl ester

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

-

2.03 (5)

-

2.03

-

1.77 to 2.31

-

Water Solubility

-

1.41e-02 (4)

-

5.08e-03

-

2.20e-03 to 4.42e-02

mol/L

Density

-

1.14 (2)

-

1.14

-

1.12 to 1.15

g/cm^3

Flash Point

-

201 (2)

-

201

-

200 to 202

°C

Melting Point

-

96.1 (4)

-

96.8

-

87.4 to 103

°C

Boiling Point

-

319 (5)

-

310

-

282 to 393

°C

Surface Tension

-

42.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

8.32e-06 (4)

-

2.79e-06

-

1.99e-07 to 2.75e-05

mmHg

Viscosity

-

23.0 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.49 (1)

- - - - -

Henry's Law

-

1.14e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

57.0 (1)

- - - -

cm^3

Molar Volume

-

186 (1)

- - - -

cm^3

Polarizability

-

22.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.03 (5)

2.03

1.77 to 2.31

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.26

Not Available

Not Available

NICEATM

1.80

Not Available

Available

ACD/Labs Consensus

2.31

Not Available

Not Available

ACD/Labs

2.03

Not Available

Not Available

OPERA

1.77

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.41e-02 (4)

5.08e-03

2.20e-03 to 4.42e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.20e-03 mol/L

Not Available

Not Available

NICEATM

4.42e-02 mol/L

Not Available

Available

OPERA

2.27e-03 mol/L

OPERA Model Report

Available

TEST

7.89e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (2)

1.14

1.12 to 1.15

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.12 g/cm^3

Not Available

Not Available

TEST

1.15 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

201 (2)

201

200 to 202

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

202 °C

Not Available

Not Available

TEST

200 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

96.1 (4)

96.8

87.4 to 103

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

87.4 °C

Not Available

Not Available

NICEATM

103 °C

Not Available

Available

OPERA

92.4 °C

OPERA Model Report

Available

TEST

101 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

319 (5)

310

282 to 393

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

310 °C

Not Available

Not Available

NICEATM

288 °C

Not Available

Available

ACD/Labs

393 °C

Not Available

Not Available

OPERA

282 °C

OPERA Model Report

Available

TEST

322 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.32e-06 (4)

2.79e-06

1.99e-07 to 2.75e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.99e-07 mmHg

Not Available

Available

ACD/Labs

2.19e-06 mmHg

Not Available

Not Available

OPERA

2.75e-05 mmHg

OPERA Model Report

Available

TEST

3.40e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

23.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

23.0 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.14e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

57.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

186 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

186 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

22.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

62.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.51e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.38e-01 (1)

- - - -

days

Bioconcentration Factor

-

21.7 (3)

-

15.6

-

6.17 to 43.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

62.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

62.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.51e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.51e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.38e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.38e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

21.7 (3)

15.6

6.17 to 43.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

43.4

Not Available

Available

OPERA

15.6

OPERA Model Report

Available

TEST

6.17

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carbamic acid, 3-(o-tolyloxy)propyl ester
3-(2-Methylphenoxy)propyl carbamate
1-Propanol, 3-(2-methylphenoxy)-, carbamate
63716-27-8 Active CAS-RN
BRN 3302039
1-Propanol, 3-(o-tolyloxy)-, carbamate
3-(o-Tolyloxy)-1-propanol carbamate
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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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