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Piperazine, 1-(o-chlorophenyl)-4-(3-phenoxypropyl)-, hydrochloride
1472-18-0 | DTXSID60163605

Searched by CAS-RN: Found 1 result for '1472-18-0'.

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Intrinsic Properties

Molecular Formula: C19H24Cl2N2O

Average Mass: 367.31 g/mol

Monoisotopic Mass: 366.126569 g/mol

Structural Identifiers

IUPAC Name: 1-(2-Chlorophenyl)-4-(3-phenoxypropyl)piperazine--hydrogen chloride (1/1)

SMILES: Cl.ClC1=CC=CC=C1N1CCN(CCCOC2=CC=CC=C2)CC1

InChI String: InChI=1S/C19H23ClN2O.ClH/c20-18-9-4-5-10-19(18)22-14-12-21(13-15-22)11-6-16-23-17-7-2-1-3-8-17;/h1-5,7-10H,6,11-16H2;1H

InChIKey: HPTZVBOZZBFGBL-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/DTXSID60163605 (accessed April 25, 2018), Piperazine, 1-(o-chlorophenyl)-4-(3-phenoxypropyl)-, hydrochloride

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

-

4.51 (4)

-

4.89

-

3.28 to 5.01

-

Water Solubility

-

6.65e-04 (3)

-

2.07e-04

-

1.52e-04 to 1.64e-03

mol/L

Density

-

1.16 (2)

-

1.16

-

1.15 to 1.16

g/cm^3

Flash Point

-

232 (2)

-

232

-

224 to 241

°C

Melting Point

-

122 (3)

-

90.7

-

82.5 to 194

°C

Boiling Point

-

381 (4)

-

359

-

331 to 474

°C

Surface Tension

-

44.2 (2)

-

44.2

-

43.7 to 44.6

dyn/cm

Vapor Pressure

-

3.14e-07 (4)

-

1.42e-07

-

3.64e-09 to 9.68e-07

mmHg

Viscosity

-

23.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

3.89e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

95.1 (1)

- - - -

cm^3

Molar Volume

-

287 (1)

- - - -

cm^3

Polarizability

-

37.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.51 (4)

4.89

3.28 to 5.01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.28

Not Available

Available

ACD/Labs Consensus

4.92

Not Available

Not Available

ACD/Labs

5.01

Not Available

Not Available

OPERA

4.85

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.65e-04 (3)

2.07e-04

1.52e-04 to 1.64e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.64e-03 mol/L

Not Available

Available

OPERA

1.52e-04 mol/L

OPERA Model Report

Available

TEST

2.07e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.16 (2)

1.16

1.15 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.15 g/cm^3

Not Available

Not Available

TEST

1.16 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

232 (2)

232

224 to 241

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

241 °C

Not Available

Not Available

TEST

224 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

122 (3)

90.7

82.5 to 194

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

90.7 °C

Not Available

Available

OPERA

194 °C

OPERA Model Report

Available

TEST

82.5 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

381 (4)

359

331 to 474

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

331 °C

Not Available

Available

ACD/Labs

474 °C

Not Available

Not Available

OPERA

353 °C

OPERA Model Report

Available

TEST

365 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.2 (2)

44.2

43.7 to 44.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.7 dyn/cm

Not Available

Not Available

TEST

44.6 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.14e-07 (4)

1.42e-07

3.64e-09 to 9.68e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.13e-07 mmHg

Not Available

Available

ACD/Labs

3.64e-09 mmHg

Not Available

Not Available

OPERA

1.71e-07 mmHg

OPERA Model Report

Available

TEST

9.68e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

23.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

23.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.89e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.89e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

95.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

95.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

287 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

287 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

37.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1280 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.19 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.99e-01 (1)

- - - -

days

Bioconcentration Factor

-

99.9 (3)

-

118

-

21.6 to 160

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1280 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1280 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.19 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.99e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.99e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

99.9 (3)

118

21.6 to 160

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

21.6

Not Available

Available

OPERA

118

OPERA Model Report

Available

TEST

160

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Piperazine, 1-(o-chlorophenyl)-4-(3-phenoxypropyl)-, hydrochloride
1-(2-Chlorophenyl)-4-(3-phenoxypropyl)piperazine--hydrogen chloride (1/1)
Piperazine, 1-(2-chlorophenyl)-4-(3-phenoxypropyl)-, hydrochloride (1:1)
1472-18-0 Active CAS-RN
1-(o-Chlorophenyl)-4-(3-phenoxypropyl)piperazine 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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