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1-(3,4-Dihydro-2-naphthyl)pyrrolidine
21403-95-2 | DTXSID90175675

Searched by CAS-RN: Found 1 result for '21403-95-2'.

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Intrinsic Properties

Molecular Formula: C14H17N

Average Mass: 199.297 g/mol

Monoisotopic Mass: 199.136100 g/mol

Structural Identifiers

IUPAC Name: 1-(3,4-Dihydronaphthalen-2-yl)pyrrolidine

SMILES: C1CCN(C1)C1=CC2=CC=CC=C2CC1

InChI String: InChI=1S/C14H17N/c1-2-6-13-11-14(8-7-12(13)5-1)15-9-3-4-10-15/h1-2,5-6,11H,3-4,7-10H2

InChIKey: YWYAUYAEQBYZFN-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/DTXSID90175675 (accessed May 27, 2018), 1-(3,4-Dihydro-2-naphthyl)pyrrolidine

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

-

3.57 (5)

-

3.62

-

2.89 to 4.22

-

Water Solubility

-

1.76e-01 (4)

-

1.12e-03

-

6.84e-04 to 7.01e-01

mol/L

Density

-

1.05 (1)

- - - -

g/cm^3

Flash Point

-

139 (2)

-

139

-

139 to 140

°C

Melting Point

-

96.1 (4)

-

97.1

-

86.2 to 104

°C

Boiling Point

-

303 (5)

-

300

-

291 to 329

°C

Surface Tension

-

39.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.19e-01 (4)

-

3.12e-04

-

6.24e-05 to 4.73e-01

mmHg

Viscosity

-

12.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.51 (1)

- - - - -

Henry's Law

-

1.22e-04 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.57 (5)

3.62

2.89 to 4.22

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.87

Not Available

Not Available

NICEATM

3.24

Not Available

Available

ACD/Labs Consensus

3.62

Not Available

Not Available

ACD/Labs

4.22

Not Available

Not Available

OPERA

2.89

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.76e-01 (4)

1.12e-03

6.84e-04 to 7.01e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.11e-03 mol/L

Not Available

Not Available

NICEATM

7.01e-01 mol/L

Not Available

Available

OPERA

1.13e-03 mol/L

OPERA Model Report

Available

TEST

6.84e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.05 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

139 (2)

139

139 to 140

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

139 °C

Not Available

Not Available

TEST

140 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

96.1 (4)

97.1

86.2 to 104

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

86.2 °C

Not Available

Not Available

NICEATM

94.2 °C

Not Available

Available

OPERA

100 °C

OPERA Model Report

Available

TEST

104 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

303 (5)

300

291 to 329

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

302 °C

Not Available

Not Available

NICEATM

291 °C

Not Available

Available

ACD/Labs

329 °C

Not Available

Not Available

OPERA

291 °C

OPERA Model Report

Available

TEST

300 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

39.2 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.19e-01 (4)

3.12e-04

6.24e-05 to 4.73e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.73e-01 mmHg

Not Available

Available

ACD/Labs

1.84e-04 mmHg

Not Available

Not Available

OPERA

4.41e-04 mmHg

OPERA Model Report

Available

TEST

6.24e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

12.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

12.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.51

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.22e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22e-04 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

549 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.16e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.58 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.90 (1)

- - - -

days

Bioconcentration Factor

-

177 (3)

-

189

-

63.0 to 280

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

549 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

549 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.16e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.16e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.58 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.90 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

177 (3)

189

63.0 to 280

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

280

Not Available

Available

OPERA

189

OPERA Model Report

Available

TEST

63.0

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-(3,4-Dihydro-2-naphthyl)pyrrolidine
1-(3,4-Dihydronaphthalen-2-yl)pyrrolidine
Pyrrolidine, 1-(3,4-dihydro-2-naphthalenyl)-
21403-95-2 Active CAS-RN
EINECS 244-371-9
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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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