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2,4-Dichlorophenothiazin-3-one
21004-90-0 | DTXSID70175214

Searched by CAS-RN: Found 1 result for '21004-90-0'.

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Intrinsic Properties

Molecular Formula: C12H5Cl2NOS

Average Mass: 282.14 g/mol

Monoisotopic Mass: 280.946890 g/mol

Structural Identifiers

IUPAC Name: 2,4-Dichloro-3H-phenothiazin-3-one

SMILES: ClC1=CC2=NC3=CC=CC=C3SC2=C(Cl)C1=O

InChI String: InChI=1S/C12H5Cl2NOS/c13-6-5-8-12(10(14)11(6)16)17-9-4-2-1-3-7(9)15-8/h1-5H

InChIKey: YBJVOZCTRKETCN-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/DTXSID70175214 (accessed July 22, 2018), 2,4-Dichlorophenothiazin-3-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

-

2.84 (5)

-

2.77

-

2.14 to 3.63

-

Water Solubility

-

8.58e-05 (3)

-

8.73e-05

-

2.12e-05 to 1.49e-04

mol/L

Density

-

1.50 (1)

- - - -

g/cm^3

Flash Point

-

187 (2)

-

187

-

168 to 206

°C

Melting Point

-

147 (4)

-

150

-

107 to 181

°C

Boiling Point

-

350 (4)

-

357

-

296 to 388

°C

Vapor Pressure

-

8.95e-06 (4)

-

5.18e-08

-

1.38e-08 to 3.57e-05

mmHg

LogKoa: Octanol-Air

-

8.66 (1)

- - - - -

Henry's Law

-

5.58e-04 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.84 (5)

2.77

2.14 to 3.63

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.01

Not Available

Not Available

NICEATM

2.64

Not Available

Available

ACD/Labs Consensus

3.63

Not Available

Not Available

ACD/Labs

2.14

Not Available

Not Available

OPERA

2.77

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.58e-05 (3)

8.73e-05

2.12e-05 to 1.49e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.49e-04 mol/L

Not Available

Not Available

NICEATM

8.73e-05 mol/L

Not Available

Available

OPERA

2.12e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.50 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

187 (2)

187

168 to 206

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

168 °C

Not Available

Not Available

TEST

206 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

147 (4)

150

107 to 181

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

160 °C

Not Available

Not Available

NICEATM

140 °C

Not Available

Available

OPERA

107 °C

OPERA Model Report

Available

TEST

181 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

350 (4)

357

296 to 388

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

388 °C

Not Available

Not Available

NICEATM

296 °C

Not Available

Available

ACD/Labs

354 °C

Not Available

Not Available

OPERA

361 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.95e-06 (4)

5.18e-08

1.38e-08 to 3.57e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.89e-08 mmHg

Not Available

Available

ACD/Labs

3.57e-05 mmHg

Not Available

Not Available

OPERA

2.46e-08 mmHg

OPERA Model Report

Available

TEST

1.38e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.66

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.58e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.58e-04 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2140 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.18e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.24 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.72e-01 (1)

- - - -

days

Bioconcentration Factor

-

470 (3)

-

68.1

-

30.3 to 1310

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2140 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.18e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.18e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.24 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.72e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.72e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

470 (3)

68.1

30.3 to 1310

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1310

Not Available

Available

OPERA

30.3

OPERA Model Report

Available

TEST

68.1

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,4-Dichlorophenothiazin-3-one
2,4-Dichloro-3H-phenothiazin-3-one
3H-Phenothiazin-3-one, 2,4-dichloro-
21004-90-0 Active CAS-RN
NSC 129957
NSC 641148
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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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