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beta-Alanine, N-acetyl-, 2-(dimethoxyphosphinyl)ethyl ester
152819-40-4 | DTXSID70165135

Searched by CAS-RN: Found 1 result for '152819-40-4'.

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Intrinsic Properties

Molecular Formula: C9H18NO6P

Average Mass: 267.218 g/mol

Monoisotopic Mass: 267.087174 g/mol

Structural Identifiers

IUPAC Name: 2-(Dimethoxyphosphoryl)ethyl N-acetyl-beta-alaninate

SMILES: COP(=O)(CCOC(=O)CCNC(C)=O)OC

InChI String: InChI=1S/C9H18NO6P/c1-8(11)10-5-4-9(12)16-6-7-17(13,14-2)15-3/h4-7H2,1-3H3,(H,10,11)

InChIKey: OSTVCMUGPMECGX-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/DTXSID70165135 (accessed May 21, 2018), beta-Alanine, N-acetyl-, 2-(dimethoxyphosphinyl)ethyl 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

-

-1.13 (5)

-

-1.12

-

-1.59 to -0.664

-

Water Solubility

-

1.67 (4)

-

1.19

-

2.09e-01 to 4.08

mol/L

Density

-

1.19 (2)

-

1.19

-

1.19 to 1.20

g/cm^3

Flash Point

-

198 (2)

-

198

-

170 to 227

°C

Melting Point

-

25.8 (4)

-

26.3

-

-36.3 to 86.8

°C

Boiling Point

-

359 (5)

-

335

-

302 to 451

°C

Surface Tension

-

39.3 (1)

- - - -

dyn/cm

Thermal Conductivity

-

159 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.51e-06 (4)

-

5.86e-06

-

2.53e-08 to 1.83e-05

mmHg

Viscosity

-

31.0 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

1.07e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.45 (1)

- - - - -

Molar Refractivity

-

59.5 (1)

- - - -

cm^3

Molar Volume

-

223 (1)

- - - -

cm^3

Polarizability

-

23.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.13 (5)

-1.12

-1.59 to -0.664

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.59

Not Available

Not Available

NICEATM

-1.12

Not Available

Available

ACD/Labs Consensus

-0.790

Not Available

Not Available

ACD/Labs

-1.47

Not Available

Not Available

OPERA

-0.664

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.67 (4)

1.19

2.09e-01 to 4.08

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.62 mol/L

Not Available

Not Available

NICEATM

4.08 mol/L

Not Available

Available

OPERA

7.62e-01 mol/L

OPERA Model Report

Available

TEST

2.09e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (2)

1.19

1.19 to 1.20

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.20 g/cm^3

Not Available

Not Available

TEST

1.19 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

198 (2)

198

170 to 227

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

227 °C

Not Available

Not Available

TEST

170 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

25.8 (4)

26.3

-36.3 to 86.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

86.8 °C

Not Available

Not Available

NICEATM

-36.3 °C

Not Available

Available

TEST

23.2 °C

TEST Report

Not Available

OPERA

29.5 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

359 (5)

335

302 to 451

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

404 °C

Not Available

Not Available

NICEATM

303 °C

Not Available

Available

ACD/Labs

451 °C

Not Available

Not Available

TEST

335 °C

TEST Report

Not Available

OPERA

302 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.3 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

159 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

159 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.51e-06 (4)

5.86e-06

2.53e-08 to 1.83e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.28e-06 mmHg

Not Available

Available

ACD/Labs

2.53e-08 mmHg

Not Available

Not Available

TEST

5.43e-06 mmHg

TEST Report

Not Available

OPERA

1.83e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

31.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

31.0 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

1.07e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07e-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

59.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

223 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

223 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

74.2 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.68e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.29 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.73e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.63e-01 (3)

-

3.81e-01

-

8.16e-03 to 1.30

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

74.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

74.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.68e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.68e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.29 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.73e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.73e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.63e-01 (3)

3.81e-01

8.16e-03 to 1.30

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.16e-03

Not Available

Available

TEST

3.81e-01

TEST Report

Not Available

OPERA

1.30

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
beta-Alanine, N-acetyl-, 2-(dimethoxyphosphinyl)ethyl ester
2-(Dimethoxyphosphoryl)ethyl N-acetyl-beta-alaninate
152819-40-4 Active CAS-RN
N-Acetyl-beta-alanine 2-(dimethoxyphosphinyl)ethyl ester
2-Dimethoxyphosphinylethyl N-acetyl-beta-alaninate
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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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