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Isonipecotic acid, 1-(3-phenothiazin-10-ylpropyl)-4-phenyl-, ethyl ester, hydrobromide
14653-24-8 | DTXSID50163391

Searched by CAS-RN: Found 1 result for '14653-24-8'.

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Intrinsic Properties

Molecular Formula: C30H34BrNO2S

Average Mass: 552.57 g/mol

Monoisotopic Mass: 551.149364 g/mol

Structural Identifiers

IUPAC Name: Ethyl 4-[3-(10H-phenothiazin-10-yl)propyl]-1-phenylcyclohexane-1-carboxylate--hydrogen bromide (1/1)

SMILES: Br.CCOC(=O)C1(CCC(CCCN2C3=CC=CC=C3SC3=CC=CC=C23)CC1)C1=CC=CC=C1

InChI String: InChI=1S/C30H33NO2S.BrH/c1-2-33-29(32)30(24-12-4-3-5-13-24)20-18-23(19-21-30)11-10-22-31-25-14-6-8-16-27(25)34-28-17-9-7-15-26(28)31;/h3-9,12-17,23H,2,10-11,18-22H2,1H3;1H

InChIKey: SIZMTGJUHFISBY-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/DTXSID50163391 (accessed July 19, 2018), Isonipecotic acid, 1-(3-phenothiazin-10-ylpropyl)-4-phenyl-, ethyl ester, hydrobromide

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

-

7.75 (4)

-

8.20

-

5.57 to 9.02

-

Water Solubility

-

3.91e-06 (3)

-

1.25e-06

-

5.26e-07 to 9.96e-06

mol/L

Density

-

1.17 (2)

-

1.17

-

1.15 to 1.18

g/cm^3

Flash Point

-

314 (2)

-

314

-

314 to 315

°C

Melting Point

-

151 (3)

-

150

-

145 to 156

°C

Boiling Point

-

464 (4)

-

467

-

326 to 597

°C

Surface Tension

-

46.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.87e-10 (3)

-

8.97e-10

-

3.28e-14 to 1.46e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

7.52e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

140 (1)

- - - -

cm^3

Molar Volume

-

410 (1)

- - - -

cm^3

Polarizability

-

55.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.75 (4)

8.20

5.57 to 9.02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.57

Not Available

Available

ACD/Labs Consensus

8.25

Not Available

Not Available

ACD/Labs

9.02

Not Available

Not Available

OPERA

8.14

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.91e-06 (3)

1.25e-06

5.26e-07 to 9.96e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.25e-06 mol/L

Not Available

Available

OPERA

9.96e-06 mol/L

OPERA Model Report

Available

TEST

5.26e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.17 (2)

1.17

1.15 to 1.18

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.15 g/cm^3

Not Available

Not Available

TEST

1.18 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

314 (2)

314

314 to 315

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

315 °C

Not Available

Not Available

TEST

314 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

151 (3)

150

145 to 156

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

145 °C

Not Available

Available

OPERA

156 °C

OPERA Model Report

Available

TEST

150 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

464 (4)

467

326 to 597

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

326 °C

Not Available

Available

ACD/Labs

597 °C

Not Available

Not Available

OPERA

433 °C

OPERA Model Report

Available

TEST

500 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.87e-10 (3)

8.97e-10

3.28e-14 to 1.46e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.97e-10 mmHg

Not Available

Available

ACD/Labs

3.28e-14 mmHg

Not Available

Not Available

OPERA

1.46e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.52e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.52e-08 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

140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

140 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

410 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

410 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

55.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

139000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.46e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

115 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.48 (1)

- - - -

days

Bioconcentration Factor

-

1290 (2)

-

1290

-

356 to 2220

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

139000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

139000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.46e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.46e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

115 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.48 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1290 (2)

1290

356 to 2220

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2220

Not Available

Available

OPERA

356

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Isonipecotic acid, 1-(3-phenothiazin-10-ylpropyl)-4-phenyl-, ethyl ester, hydrobromide
Ethyl 4-[3-(10H-phenothiazin-10-yl)propyl]-1-phenylcyclohexane-1-carboxylate--hydrogen bromide (1/1)
Cyclohexanecarboxylic acid, 4-[3-(10H-phenothiazin-10-yl)propyl]-1-phenyl-, ethyl ester, hydrobromide (1:1)
14653-24-8 Active CAS-RN
1-(3-Phenothiazin-10-ylpropyl)-4-phenylisonipecotic acid ethyl ester hydrobromide
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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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