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Pyrrolidine, 1-(1-vinylcyclohexyl)-
14228-29-6 | DTXSID10161999

Searched by CAS-RN: Found 1 result for '14228-29-6'.

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Intrinsic Properties

Molecular Formula: C12H21N

Average Mass: 179.307 g/mol

Monoisotopic Mass: 179.167400 g/mol

Structural Identifiers

IUPAC Name: 1-(1-Ethenylcyclohexyl)pyrrolidine

SMILES: C=CC1(CCCCC1)N1CCCC1

InChI String: InChI=1S/C12H21N/c1-2-12(8-4-3-5-9-12)13-10-6-7-11-13/h2H,1,3-11H2

InChIKey: GLVGYRIGWJLLMH-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/DTXSID10161999 (accessed May 21, 2018), Pyrrolidine, 1-(1-vinylcyclohexyl)-

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

-

2.99 (5)

-

3.54

-

7.09e-01 to 3.65

-

Water Solubility

-

1.62e-02 (4)

-

1.65e-02

-

3.01e-03 to 2.88e-02

mol/L

Density

-

9.52e-01 (2)

-

9.52e-01

-

9.03e-01 to 1.00

g/cm^3

Flash Point

-

90.7 (2)

-

90.7

-

86.2 to 95.1

°C

Melting Point

-

9.17 (4)

-

18.6

-

-39.8 to 39.4

°C

Boiling Point

-

230 (5)

-

233

-

221 to 237

°C

Surface Tension

-

38.3 (2)

-

38.3

-

31.8 to 44.7

dyn/cm

Thermal Conductivity

-

134 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.12e-02 (4)

-

5.80e-02

-

4.52e-02 to 1.24e-01

mmHg

Viscosity

-

4.73 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.80 (1)

- - - - -

Henry's Law

-

4.79e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

58.4 (1)

- - - -

cm^3

Molar Volume

-

179 (1)

- - - -

cm^3

Polarizability

-

23.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.99 (5)

3.54

7.09e-01 to 3.65

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.54

Not Available

Not Available

NICEATM

3.65

Not Available

Available

ACD/Labs Consensus

3.53

Not Available

Not Available

ACD/Labs

3.54

Not Available

Not Available

OPERA

7.09e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.62e-02 (4)

1.65e-02

3.01e-03 to 2.88e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.01e-03 mol/L

Not Available

Not Available

NICEATM

2.88e-02 mol/L

Not Available

Available

OPERA

2.13e-02 mol/L

OPERA Model Report

Available

TEST

1.17e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.52e-01 (2)

9.52e-01

9.03e-01 to 1.00

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.00 g/cm^3

Not Available

Not Available

TEST

9.03e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

90.7 (2)

90.7

86.2 to 95.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

86.2 °C

Not Available

Not Available

TEST

95.1 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

9.17 (4)

18.6

-39.8 to 39.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

39.4 °C

Not Available

Not Available

NICEATM

-39.8 °C

Not Available

Available

OPERA

13.8 °C

OPERA Model Report

Available

TEST

23.3 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

230 (5)

233

221 to 237

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

237 °C

Not Available

Not Available

NICEATM

221 °C

Not Available

Available

ACD/Labs

233 °C

Not Available

Not Available

OPERA

235 °C

OPERA Model Report

Available

TEST

225 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.3 (2)

38.3

31.8 to 44.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.7 dyn/cm

Not Available

Not Available

TEST

31.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

134 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.12e-02 (4)

5.80e-02

4.52e-02 to 1.24e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.24e-01 mmHg

Not Available

Available

ACD/Labs

5.77e-02 mmHg

Not Available

Not Available

OPERA

5.83e-02 mmHg

OPERA Model Report

Available

TEST

4.52e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.73 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.80 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.80

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.79e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.79e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

58.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

179 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

179 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

160 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.61e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.4 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.81 (1)

- - - -

days

Bioconcentration Factor

-

46.2 (3)

-

41.0

-

31.7 to 65.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

160 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.61e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.61e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.4 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.81 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

46.2 (3)

41.0

31.7 to 65.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

31.7

Not Available

Available

OPERA

41.0

OPERA Model Report

Available

TEST

65.9

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pyrrolidine, 1-(1-vinylcyclohexyl)-
1-(1-Ethenylcyclohexyl)pyrrolidine
Pyrrolidine, 1-(1-ethenylcyclohexyl)-
14228-29-6 Active CAS-RN
1-(1-Vinylcyclohexyl)pyrrolidine
(Vinyl-1 cyclohexyle)-N pyrrolidine
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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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