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Chlorphenethazine malonate
60113-78-2 | DTXSID20208864

Searched by CAS-RN: Found 1 result for '60113-78-2'.

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Intrinsic Properties

Molecular Formula: C19H21ClN2O4S

Average Mass: 408.9 g/mol

Monoisotopic Mass: 408.091056 g/mol

Structural Identifiers

IUPAC Name: Propanedioic acid--2-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylethan-1-amine (1/1)

SMILES: OC(=O)CC(O)=O.CN(C)CCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

InChI String: InChI=1S/C16H17ClN2S.C3H4O4/c1-18(2)9-10-19-13-5-3-4-6-15(13)20-16-8-7-12(17)11-14(16)19;4-2(5)1-3(6)7/h3-8,11H,9-10H2,1-2H3;1H2,(H,4,5)(H,6,7)

InChIKey: KKMBVRHWPGEMQT-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/DTXSID20208864 (accessed May 27, 2018), Chlorphenethazine malonate

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

-

4.71 (4)

-

4.84

-

4.15 to 5.01

-

Water Solubility

-

4.08e-05 (3)

-

2.78e-05

-

2.20e-05 to 7.26e-05

mol/L

Density

-

1.21 (1)

- - - -

g/cm^3

Flash Point

-

214 (2)

-

214

-

212 to 217

°C

Melting Point

-

118 (3)

-

88.7

-

72.6 to 192

°C

Boiling Point

-

378 (4)

-

372

-

334 to 435

°C

Vapor Pressure

-

1.93e-07 (3)

-

1.67e-07

-

9.28e-08 to 3.18e-07

mmHg

LogKoa: Octanol-Air

-

9.17 (1)

- - - - -

Henry's Law

-

1.26e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.71 (4)

4.84

4.15 to 5.01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.15

Not Available

Available

ACD/Labs Consensus

4.96

Not Available

Not Available

ACD/Labs

5.01

Not Available

Not Available

OPERA

4.72

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.08e-05 (3)

2.78e-05

2.20e-05 to 7.26e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.26e-05 mol/L

Not Available

Available

OPERA

2.78e-05 mol/L

OPERA Model Report

Available

TEST

2.20e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

214 (2)

214

212 to 217

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

217 °C

Not Available

Not Available

TEST

212 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

118 (3)

88.7

72.6 to 192

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

192 °C

Not Available

Available

OPERA

88.7 °C

OPERA Model Report

Available

TEST

72.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

378 (4)

372

334 to 435

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

334 °C

Not Available

Available

ACD/Labs

435 °C

Not Available

Not Available

OPERA

343 °C

OPERA Model Report

Available

TEST

402 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.93e-07 (3)

1.67e-07

9.28e-08 to 3.18e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.18e-07 mmHg

Not Available

Available

ACD/Labs

9.28e-08 mmHg

Not Available

Not Available

OPERA

1.67e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.17

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.26e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.26e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

755 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.4 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.81 (1)

- - - -

days

Bioconcentration Factor

-

3420 (2)

-

3420

-

157 to 6680

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

755 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

755 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.4 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.81 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3420 (2)

3420

157 to 6680

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6680

Not Available

Available

OPERA

157

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Chlorphenethazine malonate
Propanedioic acid--2-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylethan-1-amine (1/1)
Propanedioic acid, compd. with 2-chloro-N,N-dimethyl-10H-phenothiazine-10-ethanamine (1:1)
60113-78-2 Active CAS-RN
UNII-7Z80THC8RZ FDA Registry Number
Propanedioic acid, compd. with 2-chloro-N,N-dimethyl-10h-phenothiazine-10-ethanamine (1:1)
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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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