Success!

Failed to copy.

Adamantane, 1-(2-(1-pyrrolidinyl)ethyl)-, hydrochloride
52582-75-9 | DTXSID70200550

Searched by CAS-RN: Found 1 result for '52582-75-9'.

Image not found
Intrinsic Properties

Molecular Formula: C16H28ClN

Average Mass: 269.86 g/mol

Monoisotopic Mass: 269.191028 g/mol

Structural Identifiers

IUPAC Name: 1-[2-(Adamantan-1-yl)ethyl]pyrrolidine--hydrogen chloride (1/1)

SMILES: Cl.[H]C12CC3([H])CC([H])(C1)CC(CCN1CCCC1)(C2)C3

InChI String: InChI=1S/C16H27N.ClH/c1-2-5-17(4-1)6-3-16-10-13-7-14(11-16)9-15(8-13)12-16;/h13-15H,1-12H2;1H

InChIKey: PMZGFJILOVXDQX-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID70200550 (accessed April 26, 2018), Adamantane, 1-(2-(1-pyrrolidinyl)ethyl)-, hydrochloride

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

-

4.69 (4)

-

4.63

-

4.25 to 5.24

-

Water Solubility

-

5.07e-04 (3)

-

4.52e-04

-

1.95e-05 to 1.05e-03

mol/L

Density

-

1.02 (1)

- - - -

g/cm^3

Flash Point

-

130 (2)

-

130

-

108 to 153

°C

Melting Point

-

134 (3)

-

107

-

98.1 to 197

°C

Boiling Point

-

296 (4)

-

294

-

285 to 312

°C

Thermal Conductivity

-

128 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.65e-04 (4)

-

7.76e-04

-

3.68e-05 to 1.47e-03

mmHg

Viscosity

-

9.27 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.41 (1)

- - - - -

Henry's Law

-

5.26e-05 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.69 (4)

4.63

4.25 to 5.24

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.56

Not Available

Available

ACD/Labs Consensus

4.25

Not Available

Not Available

ACD/Labs

4.71

Not Available

Not Available

OPERA

5.24

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.07e-04 (3)

4.52e-04

1.95e-05 to 1.05e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.95e-05 mol/L

Not Available

Available

OPERA

1.05e-03 mol/L

OPERA Model Report

Available

TEST

4.52e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.02 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

130 (2)

130

108 to 153

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

153 °C

Not Available

Not Available

TEST

108 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

134 (3)

107

98.1 to 197

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

98.1 °C

Not Available

Available

OPERA

197 °C

OPERA Model Report

Available

TEST

107 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

296 (4)

294

285 to 312

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

312 °C

Not Available

Available

ACD/Labs

296 °C

Not Available

Not Available

OPERA

285 °C

OPERA Model Report

Available

TEST

293 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

128 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

128 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.65e-04 (4)

7.76e-04

3.68e-05 to 1.47e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.68e-05 mmHg

Not Available

Available

ACD/Labs

1.47e-03 mmHg

Not Available

Not Available

OPERA

1.19e-03 mmHg

OPERA Model Report

Available

TEST

3.63e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

9.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.27 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.26e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.26e-05 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2760 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.41e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

776 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.63 (1)

- - - -

days

Bioconcentration Factor

-

446 (3)

-

506

-

292 to 539

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2760 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2760 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.41e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.41e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

776 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

776 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.63 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

446 (3)

506

292 to 539

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

506

Not Available

Available

OPERA

539

OPERA Model Report

Available

TEST

292

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Adamantane, 1-(2-(1-pyrrolidinyl)ethyl)-, hydrochloride
1-[2-(Adamantan-1-yl)ethyl]pyrrolidine--hydrogen chloride (1/1)
Pyrrolidine, 1-(2-tricyclo[3.3.1.1~3,7~]dec-1-ylethyl)-, hydrochloride (1:1)
52582-75-9 Active CAS-RN
Pyrrolidine, 1-(2-(1-adamantyl)ethyl)-, hydrochloride
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound