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4-Piperidinol, 4-(p-chlorophenyl)-1-((2-phenylcyclopropyl)methyl)-, hydrochloride, (E)-
102071-50-1 | DTXSID50144600

Searched by CAS-RN: Found 1 result for '102071-50-1'.

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Intrinsic Properties

Molecular Formula: C21H25Cl2NO

Average Mass: 378.34 g/mol

Monoisotopic Mass: 377.131320 g/mol

Structural Identifiers

IUPAC Name: 4-(4-Chlorophenyl)-1-{[(1R,2R)-2-phenylcyclopropyl]methyl}piperidin-4-ol--hydrogen chloride (1/1)

SMILES: Cl.OC1(CCN(C[C@@H]2C[C@H]2C2=CC=CC=C2)CC1)C1=CC=C(Cl)C=C1

InChI String: InChI=1S/C21H24ClNO.ClH/c22-19-8-6-18(7-9-19)21(24)10-12-23(13-11-21)15-17-14-20(17)16-4-2-1-3-5-16;/h1-9,17,20,24H,10-15H2;1H/t17-,20-;/m0./s1

InChIKey: AMUQCJJOHAKTIQ-ZHXLSBKVSA-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/DTXSID50144600 (accessed July 19, 2018), 4-Piperidinol, 4-(p-chlorophenyl)-1-((2-phenylcyclopropyl)methyl)-, hydrochloride, (E)-

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

-

3.80 (4)

-

3.83

-

3.58 to 3.97

-

Water Solubility

-

2.71e-04 (3)

-

2.53e-05

-

1.60e-05 to 7.71e-04

mol/L

Density

-

1.22 (2)

-

1.22

-

1.22

g/cm^3

Flash Point

-

246 (2)

-

246

-

236 to 256

°C

Melting Point

-

169 (3)

-

145

-

134 to 228

°C

Boiling Point

-

403 (4)

-

395

-

324 to 500

°C

Surface Tension

-

50.7 (2)

-

50.7

-

49.5 to 51.9

dyn/cm

Thermal Conductivity

-

153 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.23e-08 (4)

-

9.20e-09

-

8.44e-11 to 1.91e-07

mmHg

Viscosity

-

50.2 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

3.79e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.62 (1)

- - - - -

Molar Refractivity

-

98.4 (1)

- - - -

cm^3

Molar Volume

-

280 (1)

- - - -

cm^3

Polarizability

-

39.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.80 (4)

3.83

3.58 to 3.97

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.58

Not Available

Available

ACD/Labs Consensus

3.97

Not Available

Not Available

ACD/Labs

3.75

Not Available

Not Available

OPERA

3.92

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.71e-04 (3)

2.53e-05

1.60e-05 to 7.71e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.71e-04 mol/L

Not Available

Available

OPERA

2.53e-05 mol/L

OPERA Model Report

Available

TEST

1.60e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (2)

1.22

1.22

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.22 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

246 (2)

246

236 to 256

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

256 °C

Not Available

Not Available

TEST

236 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

169 (3)

145

134 to 228

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

134 °C

Not Available

Available

OPERA

228 °C

OPERA Model Report

Available

TEST

145 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

403 (4)

395

324 to 500

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

324 °C

Not Available

Available

ACD/Labs

500 °C

Not Available

Not Available

OPERA

387 °C

OPERA Model Report

Available

TEST

404 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.7 (2)

50.7

49.5 to 51.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.9 dyn/cm

Not Available

Not Available

TEST

49.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

153 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.23e-08 (4)

9.20e-09

8.44e-11 to 1.91e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.91e-07 mmHg

Not Available

Available

ACD/Labs

8.44e-11 mmHg

Not Available

Not Available

OPERA

1.47e-09 mmHg

OPERA Model Report

Available

TEST

1.69e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

50.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

50.2 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.79e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.79e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.62

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

98.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

98.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

280 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

280 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

39.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1730 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.30e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

26.9 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.90e-01 (1)

- - - -

days

Bioconcentration Factor

-

174 (3)

-

200

-

95.2 to 227

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1730 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1730 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.30e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.30e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

26.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

26.9 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.90e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.90e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

174 (3)

200

95.2 to 227

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

95.2

Not Available

Available

OPERA

227

OPERA Model Report

Available

TEST

200

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Piperidinol, 4-(p-chlorophenyl)-1-((2-phenylcyclopropyl)methyl)-, hydrochloride, (E)-
4-(4-Chlorophenyl)-1-{[(1R,2R)-2-phenylcyclopropyl]methyl}piperidin-4-ol--hydrogen chloride (1/1)
4-Piperidinol, 4-(4-chlorophenyl)-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-, hydrochloride (1:1)
102071-50-1 Active CAS-RN
1-(trans-2-Phenylcyclopropylcarbonyl)-4-hydroxy-4-(p-chlorophenyl)-piperidine hydrochloride
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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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