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Phenol, 4-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethoxy)-2-methyl-5-(1-methylethyl)-, monohydrochloride
103840-42-2 | DTXSID20146095

Searched by CAS-RN: Found 1 result for '103840-42-2'.

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Intrinsic Properties

Molecular Formula: C22H30Cl2N2O2

Average Mass: 425.39 g/mol

Monoisotopic Mass: 424.168434 g/mol

Structural Identifiers

IUPAC Name: 4-{2-[4-(2-Chlorophenyl)piperazin-1-yl]ethoxy}-2-methyl-5-(propan-2-yl)phenol--hydrogen chloride (1/1)

SMILES: Cl.CC(C)C1=C(OCCN2CCN(CC2)C2=CC=CC=C2Cl)C=C(C)C(O)=C1

InChI String: InChI=1S/C22H29ClN2O2.ClH/c1-16(2)18-15-21(26)17(3)14-22(18)27-13-12-24-8-10-25(11-9-24)20-7-5-4-6-19(20)23;/h4-7,14-16,26H,8-13H2,1-3H3;1H

InChIKey: XBGCDGPMSORILC-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/DTXSID20146095 (accessed July 22, 2018), Phenol, 4-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethoxy)-2-methyl-5-(1-methylethyl)-, monohydrochloride

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

-

4.83 (4)

-

4.74

-

4.29 to 5.55

-

Water Solubility

-

6.01e-04 (3)

-

2.16e-05

-

1.20e-05 to 1.77e-03

mol/L

Density

-

1.17 (2)

-

1.17

-

1.16 to 1.18

g/cm^3

Flash Point

-

267 (2)

-

267

-

250 to 284

°C

Melting Point

-

145 (3)

-

131

-

114 to 189

°C

Boiling Point

-

405 (4)

-

372

-

328 to 546

°C

Surface Tension

-

44.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.75e-09 (4)

-

2.58e-09

-

1.54e-12 to 2.58e-08

mmHg

Viscosity

-

114 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

2.47e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

111 (1)

- - - -

cm^3

Molar Volume

-

335 (1)

- - - -

cm^3

Polarizability

-

44.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.83 (4)

4.74

4.29 to 5.55

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.29

Not Available

Available

ACD/Labs Consensus

4.93

Not Available

Not Available

ACD/Labs

5.55

Not Available

Not Available

OPERA

4.56

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.01e-04 (3)

2.16e-05

1.20e-05 to 1.77e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.77e-03 mol/L

Not Available

Available

TEST

2.16e-05 mol/L

TEST Report

Not Available

OPERA

1.20e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.17 (2)

1.17

1.16 to 1.18

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.16 g/cm^3

Not Available

Not Available

TEST

1.18 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

267 (2)

267

250 to 284

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

284 °C

Not Available

Not Available

TEST

250 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

145 (3)

131

114 to 189

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

114 °C

Not Available

Available

TEST

131 °C

TEST Report

Not Available

OPERA

189 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

405 (4)

372

328 to 546

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

328 °C

Not Available

Available

ACD/Labs

546 °C

Not Available

Not Available

TEST

367 °C

TEST Report

Not Available

OPERA

377 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.75e-09 (4)

2.58e-09

1.54e-12 to 2.58e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.41e-09 mmHg

Not Available

Available

ACD/Labs

1.54e-12 mmHg

Not Available

Not Available

TEST

2.58e-08 mmHg

TEST Report

Not Available

OPERA

7.51e-10 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

114 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

114 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

2.47e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.47e-07 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

111 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

111 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

335 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

335 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

44.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1270 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.35e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.11e-01 (1)

- - - -

days

Bioconcentration Factor

-

170 (3)

-

160

-

18.8 to 330

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1270 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1270 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.35e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.35e-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

8.11e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.11e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

170 (3)

160

18.8 to 330

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

18.8

Not Available

Available

TEST

160

TEST Report

Not Available

OPERA

330

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phenol, 4-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethoxy)-2-methyl-5-(1-methylethyl)-, monohydrochloride
4-{2-[4-(2-Chlorophenyl)piperazin-1-yl]ethoxy}-2-methyl-5-(propan-2-yl)phenol--hydrogen chloride (1/1)
Phenol, 4-[2-[4-(2-chlorophenyl)-1-piperazinyl]ethoxy]-2-methyl-5-(1-methylethyl)-, hydrochloride (1:1)
103840-42-2 Active CAS-RN
5-Isopropyl-2-methyl-4-((2-chlorophenyl)piperazinylethoxy)phenol 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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