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Piperazine, 1-(4-fluorophenyl)-4-(3-pyridinylcarbonyl)-, dihydrochloride
124444-82-2 | DTXSID90154389

Searched by CAS-RN: Found 1 result for '124444-82-2'.

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Intrinsic Properties

Molecular Formula: C16H18Cl2FN3O

Average Mass: 358.24 g/mol

Monoisotopic Mass: 357.081096 g/mol

Structural Identifiers

IUPAC Name: [4-(4-Fluorophenyl)piperazin-1-yl](pyridin-3-yl)methanone--hydrogen chloride (1/2)

SMILES: Cl.Cl.FC1=CC=C(C=C1)N1CCN(CC1)C(=O)C1=CN=CC=C1

InChI String: InChI=1S/C16H16FN3O.2ClH/c17-14-3-5-15(6-4-14)19-8-10-20(11-9-19)16(21)13-2-1-7-18-12-13;;/h1-7,12H,8-11H2;2*1H

InChIKey: GSQPUGCCBTYCLT-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/DTXSID90154389 (accessed July 19, 2018), Piperazine, 1-(4-fluorophenyl)-4-(3-pyridinylcarbonyl)-, dihydrochloride

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

-

1.11 (4)

-

1.08

-

1.70e-01 to 2.12

-

Water Solubility

-

1.88e-03 (3)

-

6.90e-04

-

2.63e-04 to 4.69e-03

mol/L

Density

-

1.24 (2)

-

1.24

-

1.23 to 1.26

g/cm^3

Flash Point

-

236 (2)

-

236

-

229 to 243

°C

Melting Point

-

127 (3)

-

113

-

97.8 to 168

°C

Boiling Point

-

374 (4)

-

345

-

329 to 478

°C

Surface Tension

-

51.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.22e-06 (4)

-

9.12e-07

-

2.66e-09 to 7.05e-06

mmHg

LogKoa: Octanol-Air

-

9.87 (1)

- - - - -

Henry's Law

-

2.46e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

77.8 (1)

- - - -

cm^3

Molar Volume

-

227 (1)

- - - -

cm^3

Polarizability

-

30.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.11 (4)

1.08

1.70e-01 to 2.12

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.70e-01

Not Available

Available

ACD/Labs Consensus

1.60

Not Available

Not Available

ACD/Labs

5.55e-01

Not Available

Not Available

OPERA

2.12

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.88e-03 (3)

6.90e-04

2.63e-04 to 4.69e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.69e-03 mol/L

Not Available

Available

OPERA

2.63e-04 mol/L

OPERA Model Report

Available

TEST

6.90e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (2)

1.24

1.23 to 1.26

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.26 g/cm^3

Not Available

Not Available

TEST

1.23 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

236 (2)

236

229 to 243

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

243 °C

Not Available

Not Available

TEST

229 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

127 (3)

113

97.8 to 168

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

168 °C

Not Available

Available

OPERA

97.8 °C

OPERA Model Report

Available

TEST

113 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

374 (4)

345

329 to 478

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

339 °C

Not Available

Available

ACD/Labs

478 °C

Not Available

Not Available

TEST

351 °C

TEST Report

Not Available

OPERA

329 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

51.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.22e-06 (4)

9.12e-07

2.66e-09 to 7.05e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.05e-06 mmHg

Not Available

Available

ACD/Labs

2.66e-09 mmHg

Not Available

Not Available

TEST

9.27e-07 mmHg

TEST Report

Not Available

OPERA

8.96e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.87 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.87

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.46e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.46e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

77.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

227 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

227 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

622 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.06e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.51 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.27e-01 (1)

- - - -

days

Bioconcentration Factor

-

403 (3)

-

35.7

-

10.4 to 1160

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

622 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

622 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.06e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.06e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.51 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.27e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.27e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

403 (3)

35.7

10.4 to 1160

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1160

Not Available

Available

TEST

35.7

TEST Report

Not Available

OPERA

10.4

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Piperazine, 1-(4-fluorophenyl)-4-(3-pyridinylcarbonyl)-, dihydrochloride
[4-(4-Fluorophenyl)piperazin-1-yl](pyridin-3-yl)methanone--hydrogen chloride (1/2)
Methanone, [4-(4-fluorophenyl)-1-piperazinyl]-3-pyridinyl-, hydrochloride (1:2)
124444-82-2 Active CAS-RN
1-(4-Fluorophenyl)-4-(3-pyridinylcarbonyl)piperazine dihydrochloride
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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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