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6-Cyclopentylthio-9-hydroxymethylpurine
14196-96-4 | DTXSID20161900

Searched by CAS-RN: Found 1 result for '14196-96-4'.

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Intrinsic Properties

Molecular Formula: C11H14N4OS

Average Mass: 250.32 g/mol

Monoisotopic Mass: 250.088832 g/mol

Structural Identifiers

IUPAC Name: [6-(Cyclopentylsulfanyl)-9H-purin-9-yl]methanol

SMILES: OCN1C=NC2=C1N=CN=C2SC1CCCC1

InChI String: InChI=1S/C11H14N4OS/c16-7-15-6-14-9-10(15)12-5-13-11(9)17-8-3-1-2-4-8/h5-6,8,16H,1-4,7H2

InChIKey: GCEYOLZOWJIRPR-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/DTXSID20161900 (accessed May 21, 2018), 6-Cyclopentylthio-9-hydroxymethylpurine

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

-

1.58 (5)

-

1.65

-

7.59e-01 to 2.21

-

Water Solubility

-

9.30e-03 (4)

-

3.14e-03

-

2.21e-05 to 3.09e-02

mol/L

Density

-

1.55 (2)

-

1.55

-

1.54 to 1.56

g/cm^3

Flash Point

-

256 (2)

-

256

-

241 to 271

°C

Melting Point

-

148 (4)

-

143

-

112 to 192

°C

Boiling Point

-

389 (5)

-

394

-

303 to 474

°C

Surface Tension

-

68.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.10e-08 (4)

-

4.98e-08

-

8.50e-10 to 1.84e-07

mmHg

LogKoa: Octanol-Air

-

11.3 (1)

- - - - -

Henry's Law

-

5.14e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.78 (1)

- - - - -

Molar Refractivity

-

67.4 (1)

- - - -

cm^3

Molar Volume

-

161 (1)

- - - -

cm^3

Polarizability

-

26.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.58 (5)

1.65

7.59e-01 to 2.21

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.65

Not Available

Not Available

NICEATM

7.59e-01

Not Available

Available

ACD/Labs Consensus

1.44

Not Available

Not Available

ACD/Labs

1.83

Not Available

Not Available

OPERA

2.21

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.30e-03 (4)

3.14e-03

2.21e-05 to 3.09e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.68e-03 mol/L

Not Available

Not Available

NICEATM

2.21e-05 mol/L

Not Available

Available

OPERA

3.09e-02 mol/L

OPERA Model Report

Available

TEST

2.59e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.55 (2)

1.55

1.54 to 1.56

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56 g/cm^3

Not Available

Not Available

TEST

1.54 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

256 (2)

256

241 to 271

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

241 °C

Not Available

Not Available

TEST

271 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

148 (4)

143

112 to 192

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

192 °C

Not Available

Not Available

NICEATM

112 °C

Not Available

Available

OPERA

131 °C

OPERA Model Report

Available

TEST

156 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

389 (5)

394

303 to 474

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

456 °C

Not Available

Not Available

NICEATM

303 °C

Not Available

Available

ACD/Labs

474 °C

Not Available

Not Available

OPERA

321 °C

OPERA Model Report

Available

TEST

394 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

68.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.10e-08 (4)

4.98e-08

8.50e-10 to 1.84e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.84e-07 mmHg

Not Available

Available

ACD/Labs

8.50e-10 mmHg

Not Available

Not Available

OPERA

1.72e-09 mmHg

OPERA Model Report

Available

TEST

9.79e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.14e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.14e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.78

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

67.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

67.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

161 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

161 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

142 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.43e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.94e-01 (1)

- - - -

days

Bioconcentration Factor

-

77.8 (3)

-

12.1

-

2.38 to 219

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

142 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

142 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.43e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.43e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.94e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.94e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

77.8 (3)

12.1

2.38 to 219

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

219

Not Available

Available

OPERA

2.38

OPERA Model Report

Available

TEST

12.1

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
6-Cyclopentylthio-9-hydroxymethylpurine
[6-(Cyclopentylsulfanyl)-9H-purin-9-yl]methanol
9H-Purine-9-methanol, 6-(cyclopentylthio)-
14196-96-4 Active CAS-RN
NSC 99935
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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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