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Phosphoramidic acid, diethyl-, dimethyl ester
65659-19-0 | DTXSID70215902

Searched by CAS-RN: Found 1 result for '65659-19-0'.

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Intrinsic Properties

Molecular Formula: C6H16NO3P

Average Mass: 181.172 g/mol

Monoisotopic Mass: 181.086780 g/mol

Structural Identifiers

IUPAC Name: Dimethyl N,N-diethylphosphoramidate

SMILES: CCN(CC)P(=O)(OC)OC

InChI String: InChI=1S/C6H16NO3P/c1-5-7(6-2)11(8,9-3)10-4/h5-6H2,1-4H3

InChIKey: CNDASVMCQFLHRG-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/DTXSID70215902 (accessed May 21, 2018), Phosphoramidic acid, diethyl-, dimethyl 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

-

4.05e-01 (5)

-

4.67e-01

-

-0.0100 to 5.97e-01

-

Water Solubility

-

5.54e-01 (4)

-

4.69e-01

-

1.11e-01 to 1.17

mol/L

Density

-

1.05 (2)

-

1.05

-

1.05 to 1.06

g/cm^3

Flash Point

-

75.9 (2)

-

75.9

-

70.8 to 81.1

°C

Melting Point

-

-17.7 (4)

-

-12.0

-

-55.1 to 8.30

°C

Boiling Point

-

219 (5)

-

221

-

193 to 232

°C

Surface Tension

-

31.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.51e-01 (4)

-

2.34e-01

-

7.14e-02 to 4.64e-01

mmHg

Viscosity

-

2.94 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.65 (1)

- - - - -

Henry's Law

-

6.34e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.43 (1)

- - - - -

Molar Refractivity

-

43.9 (1)

- - - -

cm^3

Molar Volume

-

172 (1)

- - - -

cm^3

Polarizability

-

17.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.05e-01 (5)

4.67e-01

-0.0100 to 5.97e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.51

Not Available

Not Available

NICEATM

4.67e-01

Not Available

Available

ACD/Labs Consensus

4.59e-01

Not Available

Not Available

ACD/Labs

-0.0100

Not Available

Not Available

OPERA

5.97e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.54e-01 (4)

4.69e-01

1.11e-01 to 1.17

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.11e-01 mol/L

Not Available

Not Available

NICEATM

4.88e-01 mol/L

Not Available

Available

OPERA

4.51e-01 mol/L

OPERA Model Report

Available

TEST

1.17 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.05 (2)

1.05

1.05 to 1.06

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

1.05 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

75.9 (2)

75.9

70.8 to 81.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.8 °C

Not Available

Not Available

TEST

81.1 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-17.7 (4)

-12.0

-55.1 to 8.30

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.30 °C

Not Available

Not Available

NICEATM

-55.1 °C

Not Available

Available

OPERA

1.91 °C

OPERA Model Report

Available

TEST

-25.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

219 (5)

221

193 to 232

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

232 °C

Not Available

Not Available

NICEATM

221 °C

Not Available

Available

ACD/Labs

193 °C

Not Available

Not Available

OPERA

220 °C

OPERA Model Report

Available

TEST

229 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

31.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.51e-01 (4)

2.34e-01

7.14e-02 to 4.64e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.14e-02 mmHg

Not Available

Available

ACD/Labs

4.64e-01 mmHg

Not Available

Not Available

OPERA

3.75e-01 mmHg

OPERA Model Report

Available

TEST

9.38e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.94 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.94 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.65

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.34e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.34e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.43

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

43.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

172 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

172 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

25.2 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.22e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.14 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.12e-02 (1)

- - - -

days

Bioconcentration Factor

-

2.97 (3)

-

1.25

-

1.16 to 6.49

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

25.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

25.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.22e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.22e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.14 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.12e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.12e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.97 (3)

1.25

1.16 to 6.49

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.49

Not Available

Available

OPERA

1.16

OPERA Model Report

Available

TEST

1.25

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phosphoramidic acid, diethyl-, dimethyl ester
Dimethyl N,N-diethylphosphoramidate
Phosphoramidic acid, N,N-diethyl-, dimethyl ester
65659-19-0 Active CAS-RN
4-04-00-00422 Beilstein Registry Number
BRN 1766642
Diethylphosphoramidic acid dimethyl ester
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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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