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4-Pyrimidinol, 5-methyl-
17758-52-0 | DTXSID90170347

Searched by CAS-RN: Found 1 result for '17758-52-0'.

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Intrinsic Properties

Molecular Formula: C5H6N2O

Average Mass: 110.116 g/mol

Monoisotopic Mass: 110.048013 g/mol

Structural Identifiers

IUPAC Name: 5-Methylpyrimidin-4(3H)-one

SMILES: CC1=CN=CNC1=O

InChI String: InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)

InChIKey: SHLJOANTPJWIHS-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/DTXSID90170347 (accessed June 19, 2018), 4-Pyrimidinol, 5-methyl-

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

-0.261 (2)

-0.396 (5)

-0.261

-0.414

-0.444 to -0.0780

-0.790 to -0.0789

-

Water Solubility

-

6.58e-01 (4)

-

2.44e-01

-

6.07e-02 to 2.09

mol/L

Density

-

1.30 (2)

-

1.30

-

1.22 to 1.37

g/cm^3

Flash Point

-

188 (1)

- - - -

°C

Melting Point

-

142 (4)

-

137

-

124 to 170

°C

Boiling Point

-

307 (3)

-

287

-

273 to 362

°C

Surface Tension

-

42.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.33e-02 (2)

-

1.33e-02

-

3.13e-03 to 2.35e-02

mmHg

LogKoa: Octanol-Air

-

4.93 (1)

- - - - -

Henry's Law

-

1.31e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

29.8 (1)

- - - -

cm^3

Molar Volume

-

90.0 (1)

- - - -

cm^3

Polarizability

-

11.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-0.261 (2)

-0.261

-0.444 to -0.0780

Predicted

-0.396 (5)

-0.414

-0.790 to -0.0789

Experimental

Source

Result

Life Chemicals

-0.444

Life Chemicals

-0.0780

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.120

Not Available

Not Available

NICEATM

-0.0789

Not Available

Available

ACD/Labs Consensus

-0.579

Not Available

Not Available

ACD/Labs

-0.790

Not Available

Not Available

OPERA

-0.414

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.58e-01 (4)

2.44e-01

6.07e-02 to 2.09

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.07e-02 mol/L

Not Available

Not Available

NICEATM

4.11e-01 mol/L

Not Available

Available

OPERA

2.09 mol/L

OPERA Model Report

Available

TEST

7.60e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.30 (2)

1.30

1.22 to 1.37

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

188 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

188 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

142 (4)

137

124 to 170

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

125 °C

Not Available

Not Available

NICEATM

149 °C

Not Available

Available

OPERA

124 °C

OPERA Model Report

Available

TEST

170 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

307 (3)

287

273 to 362

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

362 °C

Not Available

Not Available

NICEATM

273 °C

Not Available

Available

OPERA

287 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.33e-02 (2)

1.33e-02

3.13e-03 to 2.35e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.35e-02 mmHg

Not Available

Available

OPERA

3.13e-03 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.93 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.93

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.31e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

29.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

90.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

90.0 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

11.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

11.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

45.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.13e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.54e-01 (1)

- - - -

days

Bioconcentration Factor

-

7.67e-01 (3)

-

7.31e-01

-

4.97e-02 to 1.52

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

45.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

45.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.13e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.13e-11 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

2.54e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.54e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

7.67e-01 (3)

7.31e-01

4.97e-02 to 1.52

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.97e-02

Not Available

Available

OPERA

1.52

OPERA Model Report

Available

TEST

7.31e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Pyrimidinol, 5-methyl-
5-Methylpyrimidin-4(3H)-one
4(3H)-Pyrimidinone, 5-methyl-
17758-52-0 Active CAS-RN
5-Methyl-4-pyrimidinol
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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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