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1-Chloro-9H-thioxanthen-9-one
38605-72-0 | DTXSID40191926

Searched by CAS-RN: Found 1 result for '38605-72-0'.

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Intrinsic Properties

Molecular Formula: C13H7ClOS

Average Mass: 246.71 g/mol

Monoisotopic Mass: 245.990614 g/mol

Structural Identifiers

IUPAC Name: 1-Chloro-9H-thioxanthen-9-one

SMILES: ClC1=CC=CC2=C1C(=O)C1=CC=CC=C1S2

InChI String: InChI=1S/C13H7ClOS/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H

InChIKey: YNSNJGRCQCDRDM-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/DTXSID40191926 (accessed June 21, 2018), 1-Chloro-9H-thioxanthen-9-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

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

-

4.08 (5)

-

4.34

-

3.25 to 4.73

-

Water Solubility

-

7.06e-06 (4)

-

2.60e-06

-

7.11e-07 to 2.23e-05

mol/L

Density

-

1.33 (1)

- - - -

g/cm^3

Flash Point

-

193 (2)

-

193

-

187 to 200

°C

Melting Point

-

166 (4)

-

171

-

133 to 188

°C

Boiling Point

-

370 (5)

-

370

-

326 to 408

°C

Vapor Pressure

-

4.71e-06 (3)

-

3.06e-06

-

7.42e-07 to 1.03e-05

mmHg

LogKoa: Octanol-Air

-

8.53 (1)

- - - - -

Henry's Law

-

2.68e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.08 (5)

4.34

3.25 to 4.73

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.73

Not Available

Not Available

NICEATM

3.25

Not Available

Available

ACD/Labs Consensus

4.34

Not Available

Not Available

ACD/Labs

4.59

Not Available

Not Available

OPERA

3.47

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.06e-06 (4)

2.60e-06

7.11e-07 to 2.23e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.11e-07 mol/L

Not Available

Not Available

NICEATM

2.23e-05 mol/L

Not Available

Available

OPERA

2.39e-06 mol/L

OPERA Model Report

Available

TEST

2.81e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

193 (2)

193

187 to 200

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

200 °C

Not Available

Not Available

TEST

187 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

166 (4)

171

133 to 188

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

133 °C

Not Available

Not Available

NICEATM

181 °C

Not Available

Available

OPERA

188 °C

OPERA Model Report

Available

TEST

162 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

370 (5)

370

326 to 408

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

370 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

408 °C

Not Available

Not Available

OPERA

367 °C

OPERA Model Report

Available

TEST

378 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.71e-06 (3)

3.06e-06

7.42e-07 to 1.03e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.06e-06 mmHg

Not Available

Available

ACD/Labs

7.42e-07 mmHg

Not Available

Not Available

OPERA

1.03e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.53

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.68e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.68e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4080 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.55e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

39.7 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.29e-01 (1)

- - - -

days

Bioconcentration Factor

-

109 (2)

-

109

-

92.0 to 126

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4080 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4080 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.55e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.55e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

39.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

39.7 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.29e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.29e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

109 (2)

109

92.0 to 126

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

126

Not Available

Available

OPERA

92.0

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Chloro-9H-thioxanthen-9-one
9H-Thioxanthen-9-one, 1-chloro-
38605-72-0 Active CAS-RN
EINECS 254-034-8
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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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