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Propionylpromazine
3568-24-9 | DTXSID3046950

Searched by CAS-RN: Found 1 result for '3568-24-9'.

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Intrinsic Properties

Molecular Formula: C20H24N2OS

Average Mass: 340.49 g/mol

Monoisotopic Mass: 340.160935 g/mol

Structural Identifiers

IUPAC Name: 1-{10-[3-(Dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one

SMILES: CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN(C)C)C=C1

InChI String: InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3

InChIKey: ZQTVCQIJTREKSP-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/DTXSID3046950 (accessed July 21, 2018), Propionylpromazine

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

-

4.57 (5)

-

4.68

-

3.76 to 5.04

-

Water Solubility

-

6.04e-05 (4)

-

2.15e-05

-

1.49e-06 to 1.97e-04

mol/L

Density

-

1.13 (2)

-

1.13

-

1.13 to 1.14

g/cm^3

Flash Point

-

259 (2)

-

259

-

258 to 261

°C

Melting Point

69.5 (2)

116 (4)

69.5

98.9

69.5

79.4 to 188

°C

Boiling Point

-

414 (5)

-

419

-

341 to 507

°C

Surface Tension

-

44.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.58e-08 (3)

-

2.26e-08

-

2.04e-10 to 2.47e-08

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

9.80e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

103 (1)

- - - -

cm^3

Molar Volume

-

299 (1)

- - - -

cm^3

Polarizability

-

40.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.57 (5)

4.68

3.76 to 5.04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.73

Not Available

Not Available

NICEATM

3.76

Not Available

Available

ACD/Labs Consensus

4.68

Not Available

Not Available

ACD/Labs

4.61

Not Available

Not Available

OPERA

5.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.04e-05 (4)

2.15e-05

1.49e-06 to 1.97e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.49e-06 mol/L

Not Available

Not Available

NICEATM

1.97e-04 mol/L

Not Available

Available

TEST

1.45e-05 mol/L

TEST Report

Not Available

OPERA

2.85e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.13 (2)

1.13

1.13 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.13 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

259 (2)

259

258 to 261

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

261 °C

Not Available

Not Available

TEST

258 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

69.5 (2)

69.5

69.5

Predicted

116 (4)

98.9

79.4 to 188

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

69.5 °C

PhysPropNCCT

69.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

188 °C

Not Available

Not Available

NICEATM

94.1 °C

Not Available

Available

TEST

104 °C

TEST Report

Not Available

OPERA

79.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

414 (5)

419

341 to 507

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

447 °C

Not Available

Not Available

NICEATM

341 °C

Not Available

Available

ACD/Labs

507 °C

Not Available

Not Available

TEST

419 °C

TEST Report

Not Available

OPERA

354 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.58e-08 (3)

2.26e-08

2.04e-10 to 2.47e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.26e-08 mmHg

Not Available

Available

ACD/Labs

2.04e-10 mmHg

Not Available

Not Available

OPERA

2.47e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.80e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.80e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

299 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

299 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

40.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1230 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.86e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.71 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.27 (1)

- - - -

days

Bioconcentration Factor

-

218 (2)

-

218

-

16.0 to 421

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1230 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1230 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.86e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.86e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.71 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.27 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

218 (2)

218

16.0 to 421

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

421

Not Available

Available

OPERA

16.0

OPERA Model Report

Available

Found 14 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Propionylpromazine
1-{10-[3-(Dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one
1-Propanone, 1-[10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl]-
3568-24-9 Active CAS-RN
Combelen
Combilen
1-(10-(3-(Dimethylamino)propyl)phenothiazin-2-yl)-1-propanone
EINECS 222-662-1
Propionpromazine
3-Propionyl-10-(3'-dimethylaminopropyl)phenothiazin
2-Propionylpromazine
Propionylpromazone
Propiopromazine
UNII-Y1BCT334I7 FDA Registry Number
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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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