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alpha-2-Pyridylpyridine-2-methanol
35047-29-1 | DTXSID20188556

Searched by CAS-RN: Found 1 result for '35047-29-1'.

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Intrinsic Properties

Molecular Formula: C11H10N2O

Average Mass: 186.214 g/mol

Monoisotopic Mass: 186.079313 g/mol

Structural Identifiers

IUPAC Name: Di(pyridin-2-yl)methanol

SMILES: OC(C1=CC=CC=N1)C1=CC=CC=N1

InChI String: InChI=1S/C11H10N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8,11,14H

InChIKey: XMKKDBULSAMYCJ-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/DTXSID20188556 (accessed June 19, 2018), alpha-2-Pyridylpyridine-2-methanol

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

-

3.29e-01 (5)

-

0.33

-

-0.509 to 1.66

-

Water Solubility

-

7.29e-01 (4)

-

2.70e-02

-

3.17e-03 to 2.86

mol/L

Density

-

1.17 (1)

- - - -

g/cm^3

Flash Point

-

162 (2)

-

162

-

161 to 163

°C

Melting Point

-

118 (4)

-

91.0

-

74.4 to 216

°C

Boiling Point

-

317 (5)

-

325

-

287 to 342

°C

Surface Tension

-

42.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

146 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.12e-04 (4)

-

3.72e-05

-

1.67e-06 to 1.17e-03

mmHg

Viscosity

-

40.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.81 (1)

- - - - -

Henry's Law

-

1.46e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.29e-01 (5)

0.33

-0.509 to 1.66

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.33

Not Available

Not Available

NICEATM

-0.509

Not Available

Available

ACD/Labs Consensus

0.41

Not Available

Not Available

ACD/Labs

-0.243

Not Available

Not Available

OPERA

1.66

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.29e-01 (4)

2.70e-02

3.17e-03 to 2.86

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.86 mol/L

Not Available

Not Available

NICEATM

3.87e-02 mol/L

Not Available

Available

OPERA

3.17e-03 mol/L

OPERA Model Report

Available

TEST

1.52e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.17 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

162 (2)

162

161 to 163

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

161 °C

Not Available

Not Available

TEST

163 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

118 (4)

91.0

74.4 to 216

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

102 °C

Not Available

Not Available

NICEATM

74.4 °C

Not Available

Available

OPERA

216 °C

OPERA Model Report

Available

TEST

79.5 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

317 (5)

325

287 to 342

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

325 °C

Not Available

Not Available

NICEATM

287 °C

Not Available

Available

ACD/Labs

342 °C

Not Available

Not Available

OPERA

325 °C

OPERA Model Report

Available

TEST

306 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

42.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

146 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

146 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.12e-04 (4)

3.72e-05

1.67e-06 to 1.17e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.17e-03 mmHg

Not Available

Available

ACD/Labs

2.96e-05 mmHg

Not Available

Not Available

OPERA

1.67e-06 mmHg

OPERA Model Report

Available

TEST

4.49e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

40.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

40.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.81

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.46e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.46e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

93.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.31e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.85 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.02e-01 (1)

- - - -

days

Bioconcentration Factor

-

9.91 (3)

-

8.88

-

6.29 to 14.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

93.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

93.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.31e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.31e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.85 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.02e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.02e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9.91 (3)

8.88

6.29 to 14.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.29

Not Available

Available

OPERA

8.88

OPERA Model Report

Available

TEST

14.6

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
alpha-2-Pyridylpyridine-2-methanol
Di(pyridin-2-yl)methanol
2-Pyridinemethanol, alpha-2-pyridinyl-
35047-29-1 Active CAS-RN
EINECS 252-338-5
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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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