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4-(Chloromethyl)-2-ethoxy-1,3,2lambda5-dioxaphospholan-2-one
67554-11-4 | DTXSID50791173

Searched by Approved Name: Found 1 result for '4-(Chloromethyl)-2-ethoxy-1,3,2lambda5-dioxaphospholan-2-one'.

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Intrinsic Properties

Molecular Formula: C5H10ClO4P

Average Mass: 200.55 g/mol

Monoisotopic Mass: 200.000524 g/mol

Structural Identifiers

IUPAC Name: 4-(Chloromethyl)-2-ethoxy-1,3,2lambda5-dioxaphospholan-2-one

SMILES: CCOP1(=O)OCC(CCl)O1

InChI String: InChI=1S/C5H10ClO4P/c1-2-8-11(7)9-4-5(3-6)10-11/h5H,2-4H2,1H3

InChIKey: SEMSMNBDMVITBE-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/DTXSID50791173 (accessed April 24, 2018), 4-(Chloromethyl)-2-ethoxy-1,3,2lambda5-dioxaphospholan-2-one

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

6.60e-01 (4)

-

5.54e-01

-

3.24e-01 to 1.21

-

Water Solubility

-

1.26e-01 (3)

-

8.50e-02

-

1.62e-02 to 2.78e-01

mol/L

Density

-

1.29 (1)

- - - -

g/cm^3

Flash Point

-

105 (2)

-

105

-

99.0 to 112

°C

Melting Point

-

-55.6 (3)

-

-58.9

-

-76.4 to -31.6

°C

Boiling Point

-

244 (4)

-

242

-

201 to 293

°C

Surface Tension

-

33.5 (1)

- - - -

dyn/cm

Thermal Conductivity

-

132 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

8.21e-02 (4)

-

3.05e-02

-

1.42e-02 to 2.53e-01

mmHg

Viscosity

-

5.13 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.81 (1)

- - - - -

Henry's Law

-

2.09e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.60e-01 (4)

5.54e-01

3.24e-01 to 1.21

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.21

Not Available

Available

ACD/Labs Consensus

5.78e-01

Not Available

Not Available

ACD/Labs

3.24e-01

Not Available

Not Available

OPERA

5.30e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.26e-01 (3)

8.50e-02

1.62e-02 to 2.78e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.62e-02 mol/L

Not Available

Available

OPERA

8.50e-02 mol/L

OPERA Model Report

Available

TEST

2.78e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

105 (2)

105

99.0 to 112

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 °C

Not Available

Not Available

TEST

99.0 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-55.6 (3)

-58.9

-76.4 to -31.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-76.4 °C

Not Available

Available

TEST

-31.6 °C

TEST Report

Not Available

OPERA

-58.9 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

244 (4)

242

201 to 293

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

293 °C

Not Available

Available

ACD/Labs

252 °C

Not Available

Not Available

TEST

231 °C

TEST Report

Not Available

OPERA

201 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

33.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

132 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

132 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.21e-02 (4)

3.05e-02

1.42e-02 to 2.53e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.53e-01 mmHg

Not Available

Available

ACD/Labs

3.20e-02 mmHg

Not Available

Not Available

TEST

2.89e-02 mmHg

TEST Report

Not Available

OPERA

1.42e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

5.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

5.13 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.81

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.09e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.09e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

35.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.97e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.14 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.16e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.50 (3)

-

1.53

-

1.12 to 4.84

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

35.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

35.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.97e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.97e-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

2.16e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.16e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.50 (3)

1.53

1.12 to 4.84

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.53

Not Available

Available

TEST

4.84

TEST Report

Not Available

OPERA

1.12

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-(Chloromethyl)-2-ethoxy-1,3,2lambda5-dioxaphospholan-2-one
1,3,2-Dioxaphospholane, 4-(chloromethyl)-2-ethoxy-, 2-oxide
67554-11-4 Active CAS-RN
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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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