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Ethanone, 1-(3,4-dichlorophenyl)-
2642-63-9 | DTXSID8062571

Searched by CAS-RN: Found 1 result for '2642-63-9'.

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Intrinsic Properties

Molecular Formula: C8H6Cl2O

Average Mass: 189.04 g/mol

Monoisotopic Mass: 187.979570 g/mol

Structural Identifiers

IUPAC Name: 1-(3,4-Dichlorophenyl)ethan-1-one

SMILES: CC(=O)C1=CC=C(Cl)C(Cl)=C1

InChI String: InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3

InChIKey: WBPAOUHWPONFEQ-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/DTXSID8062571 (accessed May 21, 2018), Ethanone, 1-(3,4-dichlorophenyl)-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.90 (5)

-

2.96

-

2.73 to 3.07

-

Water Solubility

-

1.10e-03 (4)

-

9.20e-04

-

6.38e-04 to 1.93e-03

mol/L

Density

-

1.33 (2)

-

1.33

-

1.31 to 1.35

g/cm^3

Flash Point

-

114 (2)

-

114

-

108 to 120

°C

Melting Point

76.0 (1)

48.8 (4)

-

50.8

76.0

35.5 to 58.3

°C

Boiling Point

-

256 (5)

-

255

-

250 to 265

°C

Surface Tension

-

38.8 (2)

-

38.8

-

37.6 to 39.9

dyn/cm

Thermal Conductivity

-

128 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.79e-02 (4)

-

1.86e-02

-

6.56e-03 to 2.78e-02

mmHg

Viscosity

-

3.11 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.69 (1)

- - - - -

Henry's Law

-

1.15e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

46.1 (1)

- - - -

cm^3

Molar Volume

-

145 (1)

- - - -

cm^3

Polarizability

-

18.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.90 (5)

2.96

2.73 to 3.07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.96

Not Available

Not Available

NICEATM

2.77

Not Available

Available

ACD/Labs Consensus

2.99

Not Available

Not Available

ACD/Labs

3.07

Not Available

Not Available

OPERA

2.73

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.10e-03 (4)

9.20e-04

6.38e-04 to 1.93e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.75e-04 mol/L

Not Available

Not Available

NICEATM

1.93e-03 mol/L

Not Available

Available

TEST

1.06e-03 mol/L

TEST Report

Not Available

OPERA

6.38e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (2)

1.33

1.31 to 1.35

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.31 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

114 (2)

114

108 to 120

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

120 °C

Not Available

Not Available

TEST

108 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

76.0 (1)

-

76.0

Predicted

48.8 (4)

50.8

35.5 to 58.3

Experimental

Source

Result

PhysPropNCCT

76.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

50.4 °C

Not Available

Not Available

NICEATM

58.3 °C

Not Available

Available

TEST

35.5 °C

TEST Report

Not Available

OPERA

51.2 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

256 (5)

255

250 to 265

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

251 °C

Not Available

Not Available

NICEATM

255 °C

Not Available

Available

ACD/Labs

265 °C

Not Available

Not Available

TEST

250 °C

TEST Report

Not Available

OPERA

257 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.8 (2)

38.8

37.6 to 39.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.9 dyn/cm

Not Available

Not Available

TEST

37.6 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

128 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

128 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.79e-02 (4)

1.86e-02

6.56e-03 to 2.78e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.56e-03 mmHg

Not Available

Available

ACD/Labs

9.47e-03 mmHg

Not Available

Not Available

TEST

2.77e-02 mmHg

TEST Report

Not Available

OPERA

2.78e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.11 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.69

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.15e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.15e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

46.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

208 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.96e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.37 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.79 (1)

- - - -

days

Bioconcentration Factor

-

21.7 (3)

-

18.3

-

14.4 to 32.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

208 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

208 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.96e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.96e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.37 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.79 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

21.7 (3)

18.3

14.4 to 32.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

18.3

Not Available

Available

TEST

32.3

TEST Report

Not Available

OPERA

14.4

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethanone, 1-(3,4-dichlorophenyl)-
1-(3,4-Dichlorophenyl)ethan-1-one
2642-63-9 Active CAS-RN
3',4'-Dichloroacetophenone
EINECS 220-146-0
NSC 403673
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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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