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2,2,2-Tribromoethyl chloroformate
17182-43-3 | DTXSID90169170

Searched by InChIKey Skeleton: Found 1 result for 'CVIJTVPSUNZYMA'.

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Intrinsic Properties

Molecular Formula: C3H2Br3ClO2

Average Mass: 345.21 g/mol

Monoisotopic Mass: 341.729346 g/mol

Structural Identifiers

IUPAC Name: 2,2,2-Tribromoethyl carbonochloridate

SMILES: ClC(=O)OCC(Br)(Br)Br

InChI String: InChI=1S/C3H2Br3ClO2/c4-3(5,6)1-9-2(7)8/h1H2

InChIKey: CVIJTVPSUNZYMA-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/DTXSID90169170 (accessed May 21, 2018), 2,2,2-Tribromoethyl chloroformate

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

-

3.03 (5)

-

2.63

-

2.25 to 4.02

-

Water Solubility

-

1.45e-03 (4)

-

9.19e-04

-

2.29e-04 to 3.74e-03

mol/L

Density

-

2.63 (2)

-

2.63

-

2.61 to 2.66

g/cm^3

Flash Point

-

95.6 (2)

-

95.6

-

89.1 to 102

°C

Melting Point

-

41.7 (4)

-

44.4

-

7.50 to 70.3

°C

Boiling Point

-

246 (5)

-

245

-

229 to 269

°C

Surface Tension

-

49.2 (2)

-

49.2

-

40.0 to 58.3

dyn/cm

Vapor Pressure

-

1.28e-01 (4)

-

4.85e-02

-

2.93e-02 to 3.87e-01

mmHg

Viscosity

-

3.42 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.80 (1)

- - - - -

Henry's Law

-

3.61e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

45.7 (1)

- - - -

cm^3

Molar Volume

-

133 (1)

- - - -

cm^3

Polarizability

-

18.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.03 (5)

2.63

2.25 to 4.02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.25

Not Available

Not Available

NICEATM

2.63

Not Available

Available

ACD/Labs Consensus

3.75

Not Available

Not Available

ACD/Labs

4.02

Not Available

Not Available

OPERA

2.51

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.45e-03 (4)

9.19e-04

2.29e-04 to 3.74e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.29e-04 mol/L

Not Available

Not Available

NICEATM

9.63e-04 mol/L

Not Available

Available

OPERA

3.74e-03 mol/L

OPERA Model Report

Available

TEST

8.75e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.63 (2)

2.63

2.61 to 2.66

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.61 g/cm^3

Not Available

Not Available

TEST

2.66 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

95.6 (2)

95.6

89.1 to 102

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

102 °C

Not Available

Not Available

TEST

89.1 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

41.7 (4)

44.4

7.50 to 70.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

63.6 °C

Not Available

Not Available

NICEATM

25.2 °C

Not Available

Available

TEST

70.3 °C

TEST Report

Not Available

OPERA

7.50 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

246 (5)

245

229 to 269

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

269 °C

Not Available

Not Available

NICEATM

256 °C

Not Available

Available

ACD/Labs

245 °C

Not Available

Not Available

TEST

229 °C

TEST Report

Not Available

OPERA

233 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

49.2 (2)

49.2

40.0 to 58.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.3 dyn/cm

Not Available

Not Available

TEST

40.0 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.28e-01 (4)

4.85e-02

2.93e-02 to 3.87e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.69e-02 mmHg

Not Available

Available

ACD/Labs

2.93e-02 mmHg

Not Available

Not Available

TEST

6.01e-02 mmHg

TEST Report

Not Available

OPERA

3.87e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.42 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.80 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.80

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.61e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.61e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

45.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

133 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

133 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

139 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.83e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.37 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.07 (1)

- - - -

days

Bioconcentration Factor

-

12.3 (3)

-

12.3

-

2.97e-01 to 24.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

139 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

139 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.83e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.83e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.37 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

12.3 (3)

12.3

2.97e-01 to 24.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.97e-01

Not Available

Available

TEST

12.3

TEST Report

Not Available

OPERA

24.3

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,2,2-Tribromoethyl chloroformate
2,2,2-Tribromoethyl carbonochloridate
Carbonochloridic acid, 2,2,2-tribromoethyl ester
17182-43-3 Active CAS-RN
EINECS 241-229-8
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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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