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Desmethylprodine
13147-09-6 | DTXSID80157061

Searched by Approved Name: Found 1 result for 'Desmethylprodine'.

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Intrinsic Properties

Molecular Formula: C15H21NO2

Average Mass: 247.338 g/mol

Monoisotopic Mass: 247.157229 g/mol

Structural Identifiers

IUPAC Name: 1-Methyl-4-phenylpiperidin-4-yl propanoate

SMILES: CCC(=O)OC1(CCN(C)CC1)C1=CC=CC=C1

InChI String: InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

InChIKey: BCQMRZRAWHNSBF-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/DTXSID80157061 (accessed April 22, 2018), Desmethylprodine

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

-

2.42 (5)

-

2.44

-

1.82 to 3.03

-

Water Solubility

-

8.36e-03 (4)

-

4.22e-03

-

1.74e-03 to 2.33e-02

mol/L

Density

-

1.07 (2)

-

1.07

-

1.06 to 1.08

g/cm^3

Flash Point

-

120 (2)

-

120

-

112 to 129

°C

Melting Point

-

132 (4)

-

111

-

87.8 to 219

°C

Boiling Point

-

311 (5)

-

313

-

292 to 329

°C

Surface Tension

-

39.6 (2)

-

39.6

-

37.5 to 41.8

dyn/cm

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.00e-05 (4)

-

4.28e-05

-

1.06e-05 to 1.84e-04

mmHg

Viscosity

-

9.82 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.79 (1)

- - - - -

Henry's Law

-

1.96e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

72.1 (1)

- - - -

cm^3

Molar Volume

-

229 (1)

- - - -

cm^3

Polarizability

-

28.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.42 (5)

2.44

1.82 to 3.03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.03

Not Available

Not Available

NICEATM

1.82

Not Available

Available

ACD/Labs Consensus

2.44

Not Available

Not Available

ACD/Labs

2.19

Not Available

Not Available

OPERA

2.63

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.36e-03 (4)

4.22e-03

1.74e-03 to 2.33e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.62e-03 mol/L

Not Available

Not Available

NICEATM

2.33e-02 mol/L

Not Available

Available

OPERA

5.83e-03 mol/L

OPERA Model Report

Available

TEST

1.74e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.07 (2)

1.07

1.06 to 1.08

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.08 g/cm^3

Not Available

Not Available

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

120 (2)

120

112 to 129

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 °C

Not Available

Not Available

TEST

129 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

132 (4)

111

87.8 to 219

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

105 °C

Not Available

Not Available

NICEATM

117 °C

Not Available

Available

OPERA

219 °C

OPERA Model Report

Available

TEST

87.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

311 (5)

313

292 to 329

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

329 °C

Not Available

Not Available

NICEATM

292 °C

Not Available

Available

ACD/Labs

329 °C

Not Available

Not Available

OPERA

294 °C

OPERA Model Report

Available

TEST

313 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.6 (2)

39.6

37.5 to 41.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.8 dyn/cm

Not Available

Not Available

TEST

37.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.00e-05 (4)

4.28e-05

1.06e-05 to 1.84e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.63e-05 mmHg

Not Available

Available

ACD/Labs

1.84e-04 mmHg

Not Available

Not Available

OPERA

1.06e-05 mmHg

OPERA Model Report

Available

TEST

5.93e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

9.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.82 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.79

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.96e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.96e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

72.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

72.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

229 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

229 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

235 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.99e-01 (1)

- - - -

days

Bioconcentration Factor

-

44.4 (3)

-

26.0

-

7.64 to 99.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

235 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

235 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-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

1.99e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.99e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

44.4 (3)

26.0

7.64 to 99.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

26.0

Not Available

Available

TEST

99.5

TEST Report

Not Available

OPERA

7.64

OPERA Model Report

Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Desmethylprodine
1-Methyl-4-phenylpiperidin-4-yl propanoate
4-Piperidinol, 1-methyl-4-phenyl-, propanoate (ester)
13147-09-6 Active CAS-RN
1-Methyl-4-phenyl-4-propionoxypiperidine
Propionic acid, 1-methyl-4-phenyl-4-piperidyl ester
1-Methyl-4-phenyl-4-piperidinol propionate
3-Demethylprodine
Synthetic heroin
UNII-07SGC963IR 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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