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1-Piperazineacetamide, N-(3-fluorophenyl)-4-(2-pyridinyl)-, ethanedioate (1:1)
103840-75-1 | DTXSID50146104

Searched by CAS-RN: Found 1 result for '103840-75-1'.

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Intrinsic Properties

Molecular Formula: C19H21FN4O5

Average Mass: 404.398 g/mol

Monoisotopic Mass: 404.149598 g/mol

Structural Identifiers

IUPAC Name: Oxalic acid--N-(3-fluorophenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide (1/1)

SMILES: OC(=O)C(O)=O.FC1=CC=CC(NC(=O)CN2CCN(CC2)C2=CC=CC=N2)=C1

InChI String: InChI=1S/C17H19FN4O.C2H2O4/c18-14-4-3-5-15(12-14)20-17(23)13-21-8-10-22(11-9-21)16-6-1-2-7-19-16;3-1(4)2(5)6/h1-7,12H,8-11,13H2,(H,20,23);(H,3,4)(H,5,6)

InChIKey: SGXXXMMKXPZWBL-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/DTXSID50146104 (accessed May 21, 2018), 1-Piperazineacetamide, N-(3-fluorophenyl)-4-(2-pyridinyl)-, ethanedioate (1:1)

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

-

2.24 (4)

-

2.40

-

1.30 to 2.87

-

Water Solubility

-

2.15e-04 (3)

-

1.74e-04

-

1.31e-04 to 3.38e-04

mol/L

Density

-

1.25 (2)

-

1.25

-

1.23 to 1.26

g/cm^3

Flash Point

-

263 (2)

-

263

-

255 to 270

°C

Melting Point

-

167 (3)

-

162

-

135 to 204

°C

Boiling Point

-

394 (4)

-

362

-

330 to 523

°C

Surface Tension

-

55.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

8.49e-09 (4)

-

8.61e-09

-

4.98e-11 to 1.67e-08

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

1.22e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

86.6 (1)

- - - -

cm^3

Molar Volume

-

249 (1)

- - - -

cm^3

Polarizability

-

34.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.24 (4)

2.40

1.30 to 2.87

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.30

Not Available

Available

ACD/Labs Consensus

2.38

Not Available

Not Available

ACD/Labs

2.87

Not Available

Not Available

OPERA

2.42

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.15e-04 (3)

1.74e-04

1.31e-04 to 3.38e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.31e-04 mol/L

Not Available

Available

TEST

3.38e-04 mol/L

TEST Report

Not Available

OPERA

1.74e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.25 (2)

1.25

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

263 (2)

263

255 to 270

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

270 °C

Not Available

Not Available

TEST

255 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

167 (3)

162

135 to 204

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

162 °C

Not Available

Available

TEST

135 °C

TEST Report

Not Available

OPERA

204 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

394 (4)

362

330 to 523

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

331 °C

Not Available

Available

ACD/Labs

523 °C

Not Available

Not Available

TEST

393 °C

TEST Report

Not Available

OPERA

330 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.49e-09 (4)

8.61e-09

4.98e-11 to 1.67e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.67e-08 mmHg

Not Available

Available

ACD/Labs

4.98e-11 mmHg

Not Available

Not Available

TEST

4.75e-09 mmHg

TEST Report

Not Available

OPERA

1.25e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.22e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

86.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

86.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

249 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

249 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.11e-01 (1)

- - - -

days

Bioconcentration Factor

-

42600 (3)

-

24.5

-

18.5 to 128000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.11e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.11e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

42600 (3)

24.5

18.5 to 128000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

128000

Not Available

Available

TEST

18.5

TEST Report

Not Available

OPERA

24.5

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Piperazineacetamide, N-(3-fluorophenyl)-4-(2-pyridinyl)-, ethanedioate (1:1)
Oxalic acid--N-(3-fluorophenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide (1/1)
103840-75-1 Active CAS-RN
N-(3-Fluorophenyl)-4-(2-pyridinyl)-1-piperazineacetamide ethanedioate (1:1)
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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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