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Ethyl 1-(3-oxo-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate
4310-87-6 | DTXSID70195694

Searched by CAS-RN: Found 1 result for '4310-87-6'.

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Intrinsic Properties

Molecular Formula: C23H27NO3

Average Mass: 365.473 g/mol

Monoisotopic Mass: 365.199094 g/mol

Structural Identifiers

IUPAC Name: Ethyl 1-(3-oxo-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate

SMILES: CCOC(=O)C1(CCN(CCC(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

InChI String: InChI=1S/C23H27NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3

InChIKey: NCYHUVAPYMVPKC-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/DTXSID70195694 (accessed April 22, 2018), Ethyl 1-(3-oxo-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate

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

-

3.75 (5)

-

3.92

-

3.01 to 4.36

-

Water Solubility

-

9.59e-05 (4)

-

4.05e-05

-

2.63e-05 to 2.76e-04

mol/L

Density

-

1.14 (1)

- - - -

g/cm^3

Flash Point

-

245 (2)

-

245

-

232 to 257

°C

Melting Point

-

128 (4)

-

111

-

102 to 189

°C

Boiling Point

-

415 (5)

-

417

-

321 to 502

°C

Surface Tension

-

47.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

155 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.30e-07 (4)

-

2.64e-08

-

3.35e-10 to 4.66e-07

mmHg

Viscosity

-

19.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

11.8 (1)

- - - - -

Henry's Law

-

2.52e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.75 (5)

3.92

3.01 to 4.36

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.36

Not Available

Not Available

NICEATM

3.01

Not Available

Available

ACD/Labs Consensus

3.92

Not Available

Not Available

ACD/Labs

4.03

Not Available

Not Available

OPERA

3.43

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.59e-05 (4)

4.05e-05

2.63e-05 to 2.76e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.63e-05 mol/L

Not Available

Not Available

NICEATM

2.76e-04 mol/L

Not Available

Available

OPERA

5.10e-05 mol/L

OPERA Model Report

Available

TEST

2.99e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.14 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

245 (2)

245

232 to 257

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

257 °C

Not Available

Not Available

TEST

232 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

128 (4)

111

102 to 189

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

189 °C

Not Available

Not Available

NICEATM

111 °C

Not Available

Available

OPERA

102 °C

OPERA Model Report

Available

TEST

111 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

415 (5)

417

321 to 502

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

460 °C

Not Available

Not Available

NICEATM

321 °C

Not Available

Available

ACD/Labs

502 °C

Not Available

Not Available

OPERA

377 °C

OPERA Model Report

Available

TEST

417 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

47.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

47.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

155 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.30e-07 (4)

2.64e-08

3.35e-10 to 4.66e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.67e-08 mmHg

Not Available

Available

ACD/Labs

3.35e-10 mmHg

Not Available

Not Available

OPERA

4.66e-07 mmHg

OPERA Model Report

Available

TEST

3.61e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

19.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

19.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.8

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.52e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.52e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2220 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.45e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.63 (1)

- - - -

days

Bioconcentration Factor

-

109 (3)

-

90.4

-

89.5 to 148

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2220 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2220 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.45e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.45e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.63 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

109 (3)

90.4

89.5 to 148

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

89.5

Not Available

Available

OPERA

148

OPERA Model Report

Available

TEST

90.4

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethyl 1-(3-oxo-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate
4-Piperidinecarboxylic acid, 1-(3-oxo-3-phenylpropyl)-4-phenyl-, ethyl ester
4310-87-6 Active CAS-RN
EINECS 224-324-9
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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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