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Dibutyl ((diethylamino)carbonyl)phosphonate
7439-69-2 | DTXSID30225380

Searched by CAS-RN: Found 1 result for '7439-69-2'.

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Intrinsic Properties

Molecular Formula: C13H28NO4P

Average Mass: 293.344 g/mol

Monoisotopic Mass: 293.175595 g/mol

Structural Identifiers

IUPAC Name: Not Found

SMILES: CCCCOP(=O)(OCCCC)C(=O)N(CC)CC

InChI String: InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3

InChIKey: VIZPJAFCJKGFQB-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/DTXSID30225380 (accessed July 21, 2018), Dibutyl ((diethylamino)carbonyl)phosphonate

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

-

2.11 (5)

-

2.28

-

1.16 to 2.79

-

Water Solubility

-

7.10e-03 (4)

-

7.66e-03

-

2.24e-03 to 1.08e-02

mol/L

Density

-

1.02 (2)

-

1.02

-

1.00 to 1.03

g/cm^3

Flash Point

-

173 (2)

-

173

-

163 to 183

°C

Melting Point

-

4.96 (4)

-

-12.4

-

-39.2 to 83.8

°C

Boiling Point

133 (2)

337 (5)

133

332

133

303 to 383

°C

Surface Tension

-

35.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

160 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

9.80e-04 (4)

-

4.88e-05

-

1.39e-05 to 3.81e-03

mmHg

Viscosity

-

17.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.85 (1)

- - - - -

Henry's Law

-

1.54e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.45 (1)

- - - - -

Molar Refractivity

-

76.4 (1)

- - - -

cm^3

Molar Volume

-

284 (1)

- - - -

cm^3

Polarizability

-

30.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.11 (5)

2.28

1.16 to 2.79

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.53

Not Available

Not Available

NICEATM

2.77

Not Available

Available

ACD/Labs Consensus

2.28

Not Available

Not Available

ACD/Labs

2.79

Not Available

Not Available

OPERA

1.16

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.10e-03 (4)

7.66e-03

2.24e-03 to 1.08e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.24e-03 mol/L

Not Available

Not Available

NICEATM

1.08e-02 mol/L

Not Available

Available

OPERA

1.08e-02 mol/L

OPERA Model Report

Available

TEST

4.51e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.02 (2)

1.02

1.00 to 1.03

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.03 g/cm^3

Not Available

Not Available

TEST

1.00 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

173 (2)

173

163 to 183

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

163 °C

Not Available

Not Available

TEST

183 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

4.96 (4)

-12.4

-39.2 to 83.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

83.8 °C

Not Available

Not Available

NICEATM

-39.2 °C

Not Available

Available

OPERA

8.44 °C

OPERA Model Report

Available

TEST

-33.2 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

133 (2)

133

133

Predicted

337 (5)

332

303 to 383

Experimental

Source

Result

Alfa Aesar

133 °C

Alfa Aesar

133 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

383 °C

Not Available

Not Available

NICEATM

303 °C

Not Available

Available

ACD/Labs

346 °C

Not Available

Not Available

OPERA

319 °C

OPERA Model Report

Available

TEST

332 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

160 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.80e-04 (4)

4.88e-05

1.39e-05 to 3.81e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.81e-03 mmHg

Not Available

Available

ACD/Labs

6.07e-05 mmHg

Not Available

Not Available

OPERA

3.69e-05 mmHg

OPERA Model Report

Available

TEST

1.39e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

17.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

17.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.54e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.54e-08 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

76.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

284 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

284 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

92.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.80e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.82 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.43e-01 (1)

- - - -

days

Bioconcentration Factor

-

7.35 (3)

-

5.09

-

4.66 to 12.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

92.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

92.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.80e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.80e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.82 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.43e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.43e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

7.35 (3)

5.09

4.66 to 12.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.66

Not Available

Available

OPERA

12.3

OPERA Model Report

Available

TEST

5.09

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dibutyl ((diethylamino)carbonyl)phosphonate
Phosphonic acid, P-[(diethylamino)carbonyl]-, dibutyl ester
7439-69-2 Active CAS-RN
EINECS 231-094-3
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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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