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2-Ethoxy-5-fluorouracil
56177-80-1 | DTXSID8057776

Searched by CAS-RN: Found 1 result for '56177-80-1'.

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Intrinsic Properties

Molecular Formula: C6H7FN2O2

Average Mass: 158.132 g/mol

Monoisotopic Mass: 158.049156 g/mol

Structural Identifiers

IUPAC Name: 2-Ethoxy-5-fluoropyrimidin-4(1H)-one

SMILES: CCOC1=NC(=O)C(F)=CN1

InChI String: InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10)

InChIKey: XREDGJFKPWBNRQ-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/DTXSID8057776 (accessed April 22, 2018), 2-Ethoxy-5-fluorouracil

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

-

-0.0494 (5)

-

1.42e-01

-

-0.960 to 0.35

-

Water Solubility

-

7.75e-01 (4)

-

8.43e-02

-

3.68e-03 to 2.93

mol/L

Density

-

1.32 (2)

-

1.32

-

1.27 to 1.37

g/cm^3

Flash Point

-

85.0 (2)

-

85.0

-

64.1 to 106

°C

Melting Point

-

143 (4)

-

141

-

113 to 177

°C

Boiling Point

-

276 (4)

-

279

-

182 to 365

°C

Surface Tension

-

38.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.71e-01 (3)

-

1.33e-04

-

3.90e-05 to 8.12e-01

mmHg

LogKoa: Octanol-Air

-

6.32 (1)

- - - - -

Henry's Law

-

1.63e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

35.7 (1)

- - - -

cm^3

Molar Volume

-

116 (1)

- - - -

cm^3

Polarizability

-

14.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.0494 (5)

1.42e-01

-0.960 to 0.35

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.960

Not Available

Not Available

NICEATM

-0.125

Not Available

Available

ACD/Labs Consensus

0.35

Not Available

Not Available

ACD/Labs

1.42e-01

Not Available

Not Available

OPERA

3.46e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.75e-01 (4)

8.43e-02

3.68e-03 to 2.93

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.93 mol/L

Not Available

Not Available

NICEATM

3.68e-03 mol/L

Not Available

Available

TEST

4.71e-02 mol/L

TEST Report

Not Available

OPERA

1.21e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (2)

1.32

1.27 to 1.37

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.37 g/cm^3

Not Available

Not Available

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

85.0 (2)

85.0

64.1 to 106

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.1 °C

Not Available

Not Available

TEST

106 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

143 (4)

141

113 to 177

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

131 °C

Not Available

Not Available

NICEATM

177 °C

Not Available

Available

TEST

113 °C

TEST Report

Not Available

OPERA

150 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

276 (4)

279

182 to 365

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

365 °C

Not Available

Not Available

NICEATM

280 °C

Not Available

Available

ACD/Labs

182 °C

Not Available

Not Available

OPERA

279 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.71e-01 (3)

1.33e-04

3.90e-05 to 8.12e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.90e-05 mmHg

Not Available

Available

ACD/Labs

8.12e-01 mmHg

Not Available

Not Available

OPERA

1.33e-04 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.32

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.63e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.63e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

35.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

116 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

116 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

14.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

44.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.02e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.64 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.14e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.19 (2)

-

1.19

-

6.81e-02 to 2.31

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

44.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

44.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.02e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.02e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.64 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.14e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.19 (2)

1.19

6.81e-02 to 2.31

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.81e-02

Not Available

Available

OPERA

2.31

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Ethoxy-5-fluorouracil
2-Ethoxy-5-fluoropyrimidin-4(1H)-one
4(1H)-Pyrimidinone, 2-ethoxy-5-fluoro-
56177-80-1 Active CAS-RN
2-Ethoxy-5-fluoropyrimidin-4(1h)-one
EINECS 260-029-1
UNII-15FS54053U FDA Registry Number
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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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