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Perchloroisobutane
6820-74-2 | DTXSID50218375

Searched by CAS-RN: Found 1 result for '6820-74-2'.

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Intrinsic Properties

Molecular Formula: C4Cl10

Average Mass: 402.54 g/mol

Monoisotopic Mass: 397.688527 g/mol

Structural Identifiers

IUPAC Name: 1,1,1,2,3,3,3-Heptachloro-2-(trichloromethyl)propane

SMILES: ClC(Cl)(Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI String: InChI=1S/C4Cl10/c5-1(2(6,7)8,3(9,10)11)4(12,13)14

InChIKey: VYHNGJZGIOYPER-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/DTXSID50218375 (accessed May 27, 2018), Perchloroisobutane

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

-

7.96 (5)

-

6.52

-

5.65 to 12.9

-

Water Solubility

-

2.81e-05 (4)

-

7.90e-07

-

2.00e-08 to 1.11e-04

mol/L

Density

-

1.97 (2)

-

1.97

-

1.93 to 2.01

g/cm^3

Flash Point

-

136 (2)

-

136

-

114 to 158

°C

Melting Point

-

56.6 (4)

-

61.5

-

25.3 to 77.9

°C

Boiling Point

-

297 (5)

-

283

-

261 to 343

°C

Surface Tension

-

50.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.62e-01 (4)

-

8.07e-02

-

1.44e-04 to 4.85e-01

mmHg

LogKoa: Octanol-Air

-

7.38 (1)

- - - - -

Henry's Law

-

5.72e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

68.9 (1)

- - - -

cm^3

Molar Volume

-

209 (1)

- - - -

cm^3

Polarizability

-

27.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.96 (5)

6.52

5.65 to 12.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.52

Not Available

Not Available

NICEATM

5.65

Not Available

Available

ACD/Labs Consensus

8.51

Not Available

Not Available

ACD/Labs

12.9

Not Available

Not Available

OPERA

6.28

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.81e-05 (4)

7.90e-07

2.00e-08 to 1.11e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.00e-08 mol/L

Not Available

Not Available

NICEATM

9.09e-07 mol/L

Not Available

Available

OPERA

1.11e-04 mol/L

OPERA Model Report

Available

TEST

6.70e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.97 (2)

1.97

1.93 to 2.01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.93 g/cm^3

Not Available

Not Available

TEST

2.01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

136 (2)

136

114 to 158

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

158 °C

Not Available

Not Available

TEST

114 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

56.6 (4)

61.5

25.3 to 77.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

77.9 °C

Not Available

Not Available

NICEATM

64.6 °C

Not Available

Available

OPERA

25.3 °C

OPERA Model Report

Available

TEST

58.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

297 (5)

283

261 to 343

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

275 °C

Not Available

Not Available

NICEATM

323 °C

Not Available

Available

ACD/Labs

343 °C

Not Available

Not Available

OPERA

283 °C

OPERA Model Report

Available

TEST

261 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.62e-01 (4)

8.07e-02

1.44e-04 to 4.85e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.18e-03 mmHg

Not Available

Available

ACD/Labs

1.44e-04 mmHg

Not Available

Not Available

OPERA

1.54e-01 mmHg

OPERA Model Report

Available

TEST

4.85e-01 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.72e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.72e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

68.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

209 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

209 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

16000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.97e-14 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

16.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

40.5 (1)

- - - -

days

Bioconcentration Factor

-

3920 (3)

-

1030

-

115 to 10600

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

16000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

16000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.97e-14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.97e-14 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

16.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

16.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

40.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

40.5 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3920 (3)

1030

115 to 10600

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

115

Not Available

Available

OPERA

10600

OPERA Model Report

Available

TEST

1030

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Perchloroisobutane
1,1,1,2,3,3,3-Heptachloro-2-(trichloromethyl)propane
Propane, 1,1,1,2,3,3,3-heptachloro-2-(trichloromethyl)-
6820-74-2 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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