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1,3,8-Trichloronaphthalene
55720-38-2 | DTXSID60204264

Searched by CAS-RN: Found 1 result for '55720-38-2'.

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Intrinsic Properties

Molecular Formula: C10H5Cl3

Average Mass: 231.5 g/mol

Monoisotopic Mass: 229.945683 g/mol

Structural Identifiers

IUPAC Name: 1,3,8-Trichloronaphthalene

SMILES: ClC1=CC(Cl)=C2C(Cl)=CC=CC2=C1

InChI String: InChI=1S/C10H5Cl3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5H

InChIKey: AXNCYYJNXAOOJQ-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/DTXSID60204264 (accessed May 25, 2018), 1,3,8-Trichloronaphthalene

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

-

4.95 (5)

-

5.10

-

4.19 to 5.43

-

Water Solubility

-

3.00e-06 (4)

-

3.03e-06

-

1.22e-07 to 5.80e-06

mol/L

Density

-

1.41 (1)

- - - -

g/cm^3

Flash Point

-

185 (2)

-

185

-

144 to 226

°C

Melting Point

-

99.7 (4)

-

96.2

-

81.0 to 126

°C

Boiling Point

-

309 (5)

-

310

-

291 to 330

°C

Surface Tension

-

42.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

116 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.54e-04 (4)

-

3.26e-04

-

3.52e-05 to 3.30e-04

mmHg

Viscosity

-

6.70 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.50 (1)

- - - - -

Henry's Law

-

2.17e-04 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.95 (5)

5.10

4.19 to 5.43

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.10

Not Available

Not Available

NICEATM

4.19

Not Available

Available

ACD/Labs Consensus

5.22

Not Available

Not Available

ACD/Labs

4.79

Not Available

Not Available

OPERA

5.43

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.00e-06 (4)

3.03e-06

1.22e-07 to 5.80e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.66e-06 mol/L

Not Available

Not Available

NICEATM

5.80e-06 mol/L

Not Available

Available

OPERA

1.22e-07 mol/L

OPERA Model Report

Available

TEST

3.99e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.41 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

185 (2)

185

144 to 226

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

226 °C

Not Available

Not Available

TEST

144 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

99.7 (4)

96.2

81.0 to 126

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

83.5 °C

Not Available

Not Available

NICEATM

81.0 °C

Not Available

Available

OPERA

126 °C

OPERA Model Report

Available

TEST

109 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

309 (5)

310

291 to 330

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

310 °C

Not Available

Not Available

NICEATM

291 °C

Not Available

Available

ACD/Labs

330 °C

Not Available

Not Available

OPERA

312 °C

OPERA Model Report

Available

TEST

303 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

42.6 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

116 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

116 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.54e-04 (4)

3.26e-04

3.52e-05 to 3.30e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.28e-04 mmHg

Not Available

Available

ACD/Labs

3.24e-04 mmHg

Not Available

Not Available

OPERA

3.30e-04 mmHg

OPERA Model Report

Available

TEST

3.52e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.70 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.50

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.17e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.17e-04 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

7900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.73e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

98.6 (1)

- - - -

days

Bioconcentration Factor

-

6120 (3)

-

3560

-

1630 to 13200

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

7900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.73e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

13.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

98.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

98.6 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6120 (3)

3560

1630 to 13200

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1630

Not Available

Available

OPERA

13200

OPERA Model Report

Available

TEST

3560

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3,8-Trichloronaphthalene
Naphthalene, 1,3,8-trichloro-
55720-38-2 Active CAS-RN
Naphthalene, 1,3,8-trichloro-
PCN 22
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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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