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4-Piperidinecarboxylic acid, 4-(benzoylamino)-1-(phenylmethyl)-, butyl ester, ethanedioate (1:1)
57638-88-7 | DTXSID70206315

Searched by CAS-RN: Found 1 result for '57638-88-7'.

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Intrinsic Properties

Molecular Formula: C26H32N2O7

Average Mass: 484.549 g/mol

Monoisotopic Mass: 484.220951 g/mol

Structural Identifiers

IUPAC Name: Oxalic acid--butyl 4-benzamido-1-benzylpiperidine-4-carboxylate (1/1)

SMILES: OC(=O)C(O)=O.CCCCOC(=O)C1(CCN(CC2=CC=CC=C2)CC1)NC(=O)C1=CC=CC=C1

InChI String: InChI=1S/C24H30N2O3.C2H2O4/c1-2-3-18-29-23(28)24(25-22(27)21-12-8-5-9-13-21)14-16-26(17-15-24)19-20-10-6-4-7-11-20;3-1(4)2(5)6/h4-13H,2-3,14-19H2,1H3,(H,25,27);(H,3,4)(H,5,6)

InChIKey: FDAOJHCEUCHUQX-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/DTXSID70206315 (accessed April 22, 2018), 4-Piperidinecarboxylic acid, 4-(benzoylamino)-1-(phenylmethyl)-, butyl ester, 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

-

3.72 (4)

-

3.77

-

3.34 to 4.00

-

Water Solubility

-

6.42e-05 (3)

-

3.26e-05

-

2.77e-05 to 1.32e-04

mol/L

Density

-

1.14 (1)

- - - -

g/cm^3

Flash Point

-

276 (2)

-

276

-

263 to 289

°C

Melting Point

-

126 (3)

-

129

-

116 to 134

°C

Boiling Point

-

431 (4)

-

427

-

318 to 554

°C

Vapor Pressure

-

1.63e-08 (4)

-

6.25e-09

-

2.64e-12 to 5.25e-08

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

4.76e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.72 (4)

3.77

3.34 to 4.00

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.34

Not Available

Available

ACD/Labs Consensus

3.61

Not Available

Not Available

ACD/Labs

4.00

Not Available

Not Available

OPERA

3.93

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.42e-05 (3)

3.26e-05

2.77e-05 to 1.32e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.26e-05 mol/L

Not Available

Available

OPERA

1.32e-04 mol/L

OPERA Model Report

Available

TEST

2.77e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.14 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

276 (2)

276

263 to 289

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

289 °C

Not Available

Not Available

TEST

263 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

126 (3)

129

116 to 134

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

129 °C

Not Available

Available

OPERA

116 °C

OPERA Model Report

Available

TEST

134 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

431 (4)

427

318 to 554

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

318 °C

Not Available

Available

ACD/Labs

554 °C

Not Available

Not Available

OPERA

396 °C

OPERA Model Report

Available

TEST

459 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.63e-08 (4)

6.25e-09

2.64e-12 to 5.25e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.40e-09 mmHg

Not Available

Available

ACD/Labs

2.64e-12 mmHg

Not Available

Not Available

OPERA

5.25e-08 mmHg

OPERA Model Report

Available

TEST

1.01e-08 mmHg

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

4.76e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.76e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2850 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.05e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.92e-01 (1)

- - - -

days

Bioconcentration Factor

-

66.2 (3)

-

25.1

-

3.93e-01 to 173

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2850 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2850 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.05e-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

8.92e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.92e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

66.2 (3)

25.1

3.93e-01 to 173

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.93e-01

Not Available

Available

OPERA

173

OPERA Model Report

Available

TEST

25.1

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Piperidinecarboxylic acid, 4-(benzoylamino)-1-(phenylmethyl)-, butyl ester, ethanedioate (1:1)
Oxalic acid--butyl 4-benzamido-1-benzylpiperidine-4-carboxylate (1/1)
57638-88-7 Active CAS-RN
Butyl 1-benzyl-4-benzamido-4-piperidinecarboxylate oxalate (1:1)
Oxalate de (N-benzoylamino)-4 benzyl-1 isonipecotate de n-butyle
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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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