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Piritramide [INN:BAN:DCF]
302-41-0 | DTXSID00184293

Searched by Approved Name: Found 1 result for 'Piritramide [INN:BAN:DCF]'.

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Intrinsic Properties

Molecular Formula: C27H34N4O

Average Mass: 430.596 g/mol

Monoisotopic Mass: 430.273262 g/mol

Structural Identifiers

IUPAC Name: 1'-(3-Cyano-3,3-diphenylpropyl)[1,4'-bipiperidine]-4'-carboxamide

SMILES: NC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)N1CCCCC1

InChI String: InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)

InChIKey: IHEHEFLXQFOQJO-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/DTXSID00184293 (accessed July 20, 2018), Piritramide [INN:BAN:DCF]

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

3.91 (1)

3.70 (5)

-

3.85

3.91

2.95 to 4.21

-

Water Solubility

-

2.59e-05 (4)

-

2.79e-05

-

1.14e-06 to 4.64e-05

mol/L

Density

-

1.15 (1)

- - - -

g/cm^3

Flash Point

-

339 (2)

-

339

-

336 to 342

°C

Melting Point

150 (2)

192 (4)

150

174

150

156 to 266

°C

Boiling Point

-

499 (5)

-

523

-

356 to 642

°C

Vapor Pressure

-

1.98e-10 (4)

-

1.84e-10

-

2.10e-16 to 4.23e-10

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

4.30e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental

3.91 (1)

-

3.91

Predicted

3.70 (5)

3.85

2.95 to 4.21

Experimental

Source

Result

PhysPropNCCT

3.91

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.57

Not Available

Not Available

NICEATM

2.95

Not Available

Available

ACD/Labs Consensus

3.94

Not Available

Not Available

ACD/Labs

4.21

Not Available

Not Available

OPERA

3.85

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.59e-05 (4)

2.79e-05

1.14e-06 to 4.64e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.14e-06 mol/L

Not Available

Not Available

NICEATM

1.30e-05 mol/L

Not Available

Available

OPERA

4.64e-05 mol/L

OPERA Model Report

Available

TEST

4.29e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.15 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

339 (2)

339

336 to 342

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

342 °C

Not Available

Not Available

TEST

336 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

150 (2)

150

150

Predicted

192 (4)

174

156 to 266

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

150 °C

PhysPropNCCT

150 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

266 °C

Not Available

Not Available

NICEATM

167 °C

Not Available

Available

OPERA

156 °C

OPERA Model Report

Available

TEST

181 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

499 (5)

523

356 to 642

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

614 °C

Not Available

Not Available

NICEATM

356 °C

Not Available

Available

ACD/Labs

642 °C

Not Available

Not Available

OPERA

361 °C

OPERA Model Report

Available

TEST

523 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.98e-10 (4)

1.84e-10

2.10e-16 to 4.23e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.79e-10 mmHg

Not Available

Available

ACD/Labs

2.10e-16 mmHg

Not Available

Not Available

OPERA

4.23e-10 mmHg

OPERA Model Report

Available

TEST

8.95e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.30e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.30e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

489 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.46e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

41.2 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.77e-01 (1)

- - - -

days

Bioconcentration Factor

-

93.1 (3)

-

65.5

-

28.6 to 185

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

489 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

489 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.46e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.46e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

41.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.2 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.77e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.77e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

93.1 (3)

65.5

28.6 to 185

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

65.5

Not Available

Available

OPERA

185

OPERA Model Report

Available

TEST

28.6

TEST Report

Not Available

Found 14 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Piritramide [INN:BAN:DCF]
1'-(3-Cyano-3,3-diphenylpropyl)[1,4'-bipiperidine]-4'-carboxamide
[1,4'-Bipiperidine]-4'-carboxamide, 1'-(3-cyano-3,3-diphenylpropyl)-
302-41-0 Active CAS-RN
BRN 0501362
1'-(3-Cyano-3,3-diphenylpropyl)(1,4'-bipiperidine)-4'-carboxamide
2,2-Diphenyl-4-(4-piperidino-4-carbamoylpiperidino)butyronitrile
Dipidolor
Dipiritramide
EINECS 206-124-3
Piridolan
Piritramida
Piritramidum
UNII-4RP92LYZ2F FDA Registry Number
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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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