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1,3,4-Oxadiazol-2-ol, 5-(4-pyridinyl)-
2845-82-1 | DTXSID10182649

Searched by CAS-RN: Found 1 result for '2845-82-1'.

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Intrinsic Properties

Molecular Formula: C7H5N3O2

Average Mass: 163.136 g/mol

Monoisotopic Mass: 163.038176 g/mol

Structural Identifiers

IUPAC Name: 5-(Pyridin-4-yl)-1,3,4-oxadiazol-2(3H)-one

SMILES: O=C1NN=C(O1)C1=CC=NC=C1

InChI String: InChI=1S/C7H5N3O2/c11-7-10-9-6(12-7)5-1-3-8-4-2-5/h1-4H,(H,10,11)

InChIKey: ZSRKMMIFJWHGDV-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/DTXSID10182649 (accessed July 16, 2018), 1,3,4-Oxadiazol-2-ol, 5-(4-pyridinyl)-

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

-

-0.133 (5)

-

-0.263

-

-0.959 to 1.10

-

Water Solubility

-

5.24e-02 (4)

-

1.22e-02

-

3.21e-03 to 1.82e-01

mol/L

Density

-

1.43 (1)

- - - -

g/cm^3

Flash Point

-

153 (1)

- - - -

°C

Melting Point

-

164 (4)

-

141

-

130 to 243

°C

Boiling Point

-

296 (4)

-

296

-

215 to 374

°C

Vapor Pressure

-

2.85e-06 (2)

-

2.85e-06

-

9.46e-07 to 4.76e-06

mmHg

LogKoa: Octanol-Air

-

7.74 (1)

- - - - -

Henry's Law

-

7.02e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.133 (5)

-0.263

-0.959 to 1.10

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.41

Not Available

Not Available

NICEATM

1.10

Not Available

Available

ACD/Labs Consensus

-0.263

Not Available

Not Available

ACD/Labs

-0.951

Not Available

Not Available

OPERA

-0.959

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.24e-02 (4)

1.22e-02

3.21e-03 to 1.82e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.82e-01 mol/L

Not Available

Not Available

NICEATM

3.21e-03 mol/L

Not Available

Available

OPERA

3.61e-03 mol/L

OPERA Model Report

Available

TEST

2.07e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.43 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

153 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

164 (4)

141

130 to 243

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

141 °C

Not Available

Not Available

NICEATM

243 °C

Not Available

Available

OPERA

130 °C

OPERA Model Report

Available

TEST

142 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

296 (4)

296

215 to 374

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

374 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

OPERA

292 °C

OPERA Model Report

Available

TEST

215 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.85e-06 (2)

2.85e-06

9.46e-07 to 4.76e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.46e-07 mmHg

Not Available

Available

OPERA

4.76e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.74 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.74

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.02e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.02e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

111 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.61e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.46e-01 (1)

- - - -

days

Bioconcentration Factor

-

13.7 (3)

-

4.05

-

2.35 to 34.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

111 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

111 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.61e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.61e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.46e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.46e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

13.7 (3)

4.05

2.35 to 34.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

34.7

Not Available

Available

OPERA

2.35

OPERA Model Report

Available

TEST

4.05

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3,4-Oxadiazol-2-ol, 5-(4-pyridinyl)-
5-(Pyridin-4-yl)-1,3,4-oxadiazol-2(3H)-one
1,3,4-Oxadiazol-2(3H)-one, 5-(4-pyridinyl)-
2845-82-1 Active CAS-RN
4-27-00-09358 Beilstein Registry Number
BRN 0146642
Neovadrine
NSC 225247
5-(4-Pyridyl)-1,3,4-oxadiazol-2-ol
2-Pyridyl-(4)-1,3,4-oxadiazolon-(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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Executive Summary

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