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Sodium 3-(trimethylsilyl)(2,2,3,3-2H4)propionate
24493-21-8 | DTXSID30179253

Searched by CAS-RN: Found 1 result for '24493-21-8'.

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Intrinsic Properties

Molecular Formula: C6H9D4NaO2Si

Average Mass: 172.267 g/mol

Monoisotopic Mass: 172.083357 g/mol

Structural Identifiers

IUPAC Name: Sodium 3-(trimethylsilyl)(2H4)propanoate

SMILES: [Na+].[2H]C([2H])(C([O-])=O)C([2H])([2H])[Si](C)(C)C

InChI String: InChI=1S/C6H14O2Si.Na/c1-9(2,3)5-4-6(7)8;/h4-5H2,1-3H3,(H,7,8);/q;+1/p-1/i4D2,5D2;

InChIKey: OIIWPAYIXDCDNL-HGFPCDIYSA-M

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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/DTXSID30179253 (accessed May 25, 2018), Sodium 3-(trimethylsilyl)(2,2,3,3-2H4)propionate

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

-

1.57 (5)

-

1.80

-

-1.35 to 3.37

-

Water Solubility

-

2.43 (4)

-

2.29

-

1.65e-03 to 5.14

mol/L

Density

-

9.09e-01 (1)

- - - -

g/cm^3

Flash Point

-

82.4 (2)

-

82.4

-

75.8 to 89.0

°C

Melting Point

300 (2)

70.3 (4)

300

41.5

300

24.1 to 174

°C

Boiling Point

-

254 (5)

-

224

-

162 to 438

°C

Surface Tension

-

22.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.87e-01 (4)

-

1.61e-01

-

1.22e-02 to 8.15e-01

mmHg

LogKoa: Octanol-Air

-

4.57 (1)

- - - - -

Henry's Law

-

9.45e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.57 (5)

1.80

-1.35 to 3.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.35

Not Available

Not Available

NICEATM

1.37

Not Available

Available

ACD/Labs Consensus

2.69

Not Available

Not Available

ACD/Labs

1.80

Not Available

Not Available

OPERA

3.37

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.43 (4)

2.29

1.65e-03 to 5.14

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.14 mol/L

Not Available

Not Available

NICEATM

4.54 mol/L

Not Available

Available

OPERA

3.89e-02 mol/L

OPERA Model Report

Available

TEST

1.65e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.09e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.09e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

82.4 (2)

82.4

75.8 to 89.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

89.0 °C

Not Available

Not Available

TEST

75.8 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

300 (2)

300

300

Predicted

70.3 (4)

41.5

24.1 to 174

Experimental

Source

Result

Alfa Aesar

300 °C

Alfa Aesar

300 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

174 °C

Not Available

Not Available

NICEATM

24.1 °C

Not Available

Available

OPERA

57.9 °C

OPERA Model Report

Available

TEST

25.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

254 (5)

224

162 to 438

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

438 °C

Not Available

Not Available

NICEATM

225 °C

Not Available

Available

ACD/Labs

224 °C

Not Available

Not Available

OPERA

219 °C

OPERA Model Report

Available

TEST

162 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

22.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

22.1 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.87e-01 (4)

1.61e-01

1.22e-02 to 8.15e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.22e-02 mmHg

Not Available

Available

ACD/Labs

3.51e-02 mmHg

Not Available

Not Available

OPERA

2.87e-01 mmHg

OPERA Model Report

Available

TEST

8.15e-01 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.57

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.45e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.45e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

49.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.13e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

74.3 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.22e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.11 (2)

-

2.11

-

7.65e-01 to 3.46

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

49.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

49.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.13e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.13e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

74.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

74.3 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.22e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.11 (2)

2.11

7.65e-01 to 3.46

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.65e-01

Not Available

Available

OPERA

3.46

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Sodium 3-(trimethylsilyl)(2,2,3,3-2H4)propionate
Sodium 3-(trimethylsilyl)(2H4)propanoate
Propanoic-2,2,3,3-d4 acid, 3-(trimethylsilyl)-, sodium salt (1:1)
24493-21-8 Active CAS-RN
EINECS 246-286-2
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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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