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1-Piperidineacetamide, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, monohydrochloride
15499-19-1 | DTXSID90165778

Searched by CAS-RN: Found 1 result for '15499-19-1'.

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Intrinsic Properties

Molecular Formula: C14H19ClN2O2

Average Mass: 282.77 g/mol

Monoisotopic Mass: 282.113506 g/mol

Structural Identifiers

IUPAC Name: N-(7-Oxocyclohepta-1,3,5-trien-1-yl)-2-(piperidin-1-yl)acetamide--hydrogen chloride (1/1)

SMILES: Cl.O=C(CN1CCCCC1)NC1=CC=CC=CC1=O

InChI String: InChI=1S/C14H18N2O2.ClH/c17-13-8-4-1-3-7-12(13)15-14(18)11-16-9-5-2-6-10-16;/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,17,18);1H

InChIKey: HVOCNZRNEOAMSV-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/DTXSID90165778 (accessed July 23, 2018), 1-Piperidineacetamide, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, 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

-

1.22 (4)

-

1.28

-

7.32e-01 to 1.58

-

Water Solubility

-

9.47e-03 (3)

-

1.09e-02

-

5.73e-04 to 1.69e-02

mol/L

Density

-

1.19 (2)

-

1.19

-

1.17 to 1.22

g/cm^3

Flash Point

-

245 (2)

-

245

-

243 to 247

°C

Melting Point

-

149 (3)

-

146

-

145 to 156

°C

Boiling Point

-

366 (4)

-

336

-

314 to 478

°C

Surface Tension

-

48.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.11e-07 (4)

-

6.50e-08

-

1.93e-10 to 3.16e-07

mmHg

LogKoa: Octanol-Air

-

10.7 (1)

- - - - -

Henry's Law

-

2.23e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

70.1 (1)

- - - -

cm^3

Molar Volume

-

210 (1)

- - - -

cm^3

Polarizability

-

27.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.22 (4)

1.28

7.32e-01 to 1.58

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.32e-01

Not Available

Available

ACD/Labs Consensus

1.16

Not Available

Not Available

ACD/Labs

1.58

Not Available

Not Available

OPERA

1.40

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.47e-03 (3)

1.09e-02

5.73e-04 to 1.69e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.73e-04 mol/L

Not Available

Available

OPERA

1.09e-02 mol/L

OPERA Model Report

Available

TEST

1.69e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (2)

1.19

1.17 to 1.22

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.17 g/cm^3

Not Available

Not Available

TEST

1.22 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

245 (2)

245

243 to 247

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

243 °C

Not Available

Not Available

TEST

247 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

149 (3)

146

145 to 156

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

156 °C

Not Available

Available

TEST

145 °C

TEST Report

Not Available

OPERA

146 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

366 (4)

336

314 to 478

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

314 °C

Not Available

Available

ACD/Labs

478 °C

Not Available

Not Available

TEST

351 °C

TEST Report

Not Available

OPERA

320 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.11e-07 (4)

6.50e-08

1.93e-10 to 3.16e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.93e-10 mmHg

Not Available

Available

ACD/Labs

2.56e-09 mmHg

Not Available

Not Available

TEST

1.27e-07 mmHg

TEST Report

Not Available

OPERA

3.16e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.23e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.23e-09 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

70.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

210 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

210 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

119 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.17e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.60e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.74 (3)

-

1.73

-

1.93e-02 to 3.47

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

119 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

119 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.17e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.17e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.60e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.60e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.74 (3)

1.73

1.93e-02 to 3.47

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.93e-02

Not Available

Available

TEST

1.73

TEST Report

Not Available

OPERA

3.47

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Piperidineacetamide, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, monohydrochloride
N-(7-Oxocyclohepta-1,3,5-trien-1-yl)-2-(piperidin-1-yl)acetamide--hydrogen chloride (1/1)
1-Piperidineacetamide, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, hydrochloride (1:1)
15499-19-1 Active CAS-RN
N-(7-Oxo-1,3,5-cycloheptatrien-1-yl)1-piperidineacetamide 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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