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Thymine
65-71-4 | DTXSID4052342

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID4052342'.

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Intrinsic Properties

Molecular Formula: C5H6N2O2

Average Mass: 126.115 g/mol

Monoisotopic Mass: 126.042927 g/mol

Structural Identifiers

IUPAC Name: 5-Methylpyrimidine-2,4(1H,3H)-dione

SMILES: CC1=CNC(=O)NC1=O

InChI String: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

InChIKey: RWQNBRDOKXIBIV-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/DTXSID4052342 (accessed May 25, 2018), Thymine

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-0.620 (1)

-0.436 (5)

-

-0.402

-0.620

-0.685 to -0.117

-

Water Solubility

3.03e-02 (1)

6.38e-02 (4)

-

4.90e-02

3.03e-02

3.21e-02 to 1.25e-01

mol/L

Density

-

1.26 (2)

-

1.26

-

1.23 to 1.29

g/cm^3

Flash Point

-

178 (1)

- - - -

°C

Melting Point

316 (1)

237 (4)

-

246

316

156 to 302

°C

Boiling Point

-

302 (4)

-

288

-

256 to 378

°C

Surface Tension

-

35.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.90e-06 (3)

-

7.10e-06

-

6.42e-07 to 9.97e-06

mmHg

Viscosity

-

18.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.94 (1)

- - - - -

Henry's Law

-

1.09e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

29.7 (1)

- - - -

cm^3

Molar Volume

-

103 (1)

- - - -

cm^3

Polarizability

-

11.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-0.620 (1)

-

-0.620

Predicted

-0.436 (5)

-0.402

-0.685 to -0.117

Experimental

Source

Result

PhysPropNCCT

-0.620

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.320

Not Available

Not Available

NICEATM

-0.657

Not Available

Available

ACD/Labs Consensus

-0.402

Not Available

Not Available

ACD/Labs

-0.117

Not Available

Not Available

OPERA

-0.685

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

3.03e-02 (1)

-

3.03e-02

Predicted

6.38e-02 (4)

4.90e-02

3.21e-02 to 1.25e-01

Experimental

Source

Result

PhysPropNCCT

3.03e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.25e-01 mol/L

Not Available

Not Available

NICEATM

6.20e-02 mol/L

Not Available

Available

TEST

3.21e-02 mol/L

TEST Report

Not Available

OPERA

3.61e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.26 (2)

1.26

1.23 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.23 g/cm^3

Not Available

Not Available

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

178 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

178 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

316 (1)

-

316

Predicted

237 (4)

246

156 to 302

Experimental

Source

Result

PhysPropNCCT

316 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

156 °C

Not Available

Not Available

NICEATM

298 °C

Not Available

Available

TEST

193 °C

TEST Report

Not Available

OPERA

302 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

302 (4)

288

256 to 378

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

378 °C

Not Available

Not Available

NICEATM

284 °C

Not Available

Available

TEST

291 °C

TEST Report

Not Available

OPERA

256 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.90e-06 (3)

7.10e-06

6.42e-07 to 9.97e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.97e-06 mmHg

Not Available

Available

TEST

7.10e-06 mmHg

TEST Report

Not Available

OPERA

6.42e-07 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

18.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

18.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.94 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.94

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.09e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.09e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

29.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 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.

-

22.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.02e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.30 (3)

-

2.54e-01

-

1.72e-01 to 3.48

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

22.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

22.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-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

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

1.30 (3)

2.54e-01

1.72e-01 to 3.48

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.72e-01

Not Available

Available

TEST

2.54e-01

TEST Report

Not Available

OPERA

3.48

OPERA Model Report

Available

Found 27 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Thymine
5-Methylpyrimidine-2,4(1H,3H)-dione
2,4(1H,3H)-Pyrimidinedione, 5-methyl-
65-71-4 Active CAS-RN
2,4(1H,3H)-Pyrimidinedione, 5-methyl-
2,4-Dihydroxy-5-methylpyrimidine
4-Hydroxy-5-methylpyrimidin-2(1H)-one
5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
5-Methyl-2,4-(1H,3H)-pyrimidinedione
5-Methyl-2,4(1H,3H)-pyrimidinedione
5-Methyl-2,4-dihydroxypyrimidine
5-Methylpyrimidine-2,4-dione
5-methyluracil
5-Methyluracile
5-metiluracilo
NSC 14705
NSC 168663
PYRIMIDINE-2,4-DIONE (1H,3H), 5-METHYL-
EINECS 200-616-1
Thymine anhydrate
UNII-QR26YLT7LT FDA Registry Number
5-Methylpyrimidine-2,4-dione
5-methylpyrimidine-2,4(1H,3H)-dione
Thy
Thymin
3059-73-2 Deleted CAS-RN
691841-57-3 Deleted CAS-RN
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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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