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Carbamic acid, (3-hydroxypropyl)-, ethyl ester, propylcarbamate
91346-96-2 | DTXSID20238525

Searched by CAS-RN: Found 1 result for '91346-96-2'.

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Intrinsic Properties

Molecular Formula: C10H20N2O4

Average Mass: 232.28 g/mol

Monoisotopic Mass: 232.142307 g/mol

Structural Identifiers

IUPAC Name: 3-[(Ethoxycarbonyl)amino]propyl propylcarbamate (non-preferred name)

SMILES: CCCNC(=O)OCCCNC(=O)OCC

InChI String: InChI=1S/C10H20N2O4/c1-3-6-11-10(14)16-8-5-7-12-9(13)15-4-2/h3-8H2,1-2H3,(H,11,14)(H,12,13)

InChIKey: YOJCECGCIAICJL-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/DTXSID20238525 (accessed May 27, 2018), Carbamic acid, (3-hydroxypropyl)-, ethyl ester, propylcarbamate

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

-

1.25 (5)

-

1.27

-

5.78e-01 to 1.68

-

Water Solubility

-

1.75e-01 (4)

-

2.78e-02

-

6.23e-03 to 6.36e-01

mol/L

Density

-

1.09 (2)

-

1.09

-

1.07 to 1.11

g/cm^3

Flash Point

-

181 (2)

-

181

-

177 to 185

°C

Melting Point

-

58.1 (4)

-

63.4

-

22.4 to 83.2

°C

Boiling Point

-

303 (5)

-

294

-

255 to 383

°C

Surface Tension

-

36.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.33e-06 (4)

-

4.21e-06

-

1.49e-07 to 1.28e-05

mmHg

LogKoa: Octanol-Air

-

8.18 (1)

- - - - -

Henry's Law

-

5.92e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.45 (1)

- - - - -

Molar Refractivity

-

59.1 (1)

- - - -

cm^3

Molar Volume

-

218 (1)

- - - -

cm^3

Polarizability

-

23.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.25 (5)

1.27

5.78e-01 to 1.68

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.53

Not Available

Not Available

NICEATM

5.78e-01

Not Available

Available

ACD/Labs Consensus

1.27

Not Available

Not Available

ACD/Labs

1.68

Not Available

Not Available

OPERA

1.22

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.75e-01 (4)

2.78e-02

6.23e-03 to 6.36e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.23e-03 mol/L

Not Available

Not Available

NICEATM

6.36e-01 mol/L

Not Available

Available

OPERA

2.50e-02 mol/L

OPERA Model Report

Available

TEST

3.06e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.07 to 1.11

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

181 (2)

181

177 to 185

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

185 °C

Not Available

Not Available

TEST

177 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

58.1 (4)

63.4

22.4 to 83.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

22.4 °C

Not Available

Not Available

NICEATM

50.4 °C

Not Available

Available

OPERA

83.2 °C

OPERA Model Report

Available

TEST

76.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

303 (5)

294

255 to 383

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

290 °C

Not Available

Not Available

NICEATM

294 °C

Not Available

Available

ACD/Labs

383 °C

Not Available

Not Available

OPERA

255 °C

OPERA Model Report

Available

TEST

294 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.33e-06 (4)

4.21e-06

1.49e-07 to 1.28e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.49e-07 mmHg

Not Available

Available

ACD/Labs

4.63e-06 mmHg

Not Available

Not Available

OPERA

3.78e-06 mmHg

OPERA Model Report

Available

TEST

1.28e-05 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.18

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.92e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.92e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.45

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

59.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

218 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

218 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

232 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.85e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.62 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.37e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.85 (3)

-

3.33

-

8.30e-01 to 4.39

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

232 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

232 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.85e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.85e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.62 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.37e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.85 (3)

3.33

8.30e-01 to 4.39

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.33

Not Available

Available

OPERA

4.39

OPERA Model Report

Available

TEST

8.30e-01

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carbamic acid, (3-hydroxypropyl)-, ethyl ester, propylcarbamate
3-[(Ethoxycarbonyl)amino]propyl propylcarbamate (non-preferred name)
91346-96-2 Active CAS-RN
Ethyl (3-hydroxypropyl)carbamate propylcarbamate
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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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