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Barbituric acid, 5,5-dibutyl-
17013-41-1 | DTXSID90168805

Searched by CAS-RN: Found 1 result for '17013-41-1'.

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Intrinsic Properties

Molecular Formula: C12H20N2O3

Average Mass: 240.303 g/mol

Monoisotopic Mass: 240.147393 g/mol

Structural Identifiers

IUPAC Name: 5,5-Dibutyl-1,3-diazinane-2,4,6-trione

SMILES: CCCCC1(CCCC)C(=O)NC(=O)NC1=O

InChI String: InChI=1S/C12H20N2O3/c1-3-5-7-12(8-6-4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)

InChIKey: KXOZJFGEGGNJDX-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/DTXSID90168805 (accessed July 19, 2018), Barbituric acid, 5,5-dibutyl-

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

2.70 (1)

2.57 (5)

-

2.57

2.70

2.40 to 2.77

-

Water Solubility

1.33e-03 (1)

1.21e-03 (4)

-

1.18e-03

1.33e-03

5.36e-04 to 1.92e-03

mol/L

Density

-

1.07 (2)

-

1.07

-

1.06 to 1.09

g/cm^3

Flash Point

-

187 (1)

- - - -

°C

Melting Point

-

165 (4)

-

148

-

125 to 238

°C

Boiling Point

-

390 (4)

-

375

-

255 to 554

°C

Surface Tension

-

34.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.70e-08 (3)

-

2.07e-08

-

2.35e-09 to 8.79e-08

mmHg

LogKoa: Octanol-Air

-

9.25 (1)

- - - - -

Henry's Law

-

3.58e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

62.6 (1)

- - - -

cm^3

Molar Volume

-

228 (1)

- - - -

cm^3

Polarizability

-

24.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.70 (1)

-

2.70

Predicted

2.57 (5)

2.57

2.40 to 2.77

Experimental

Source

Result

PhysPropNCCT

2.70

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.57

Not Available

Not Available

NICEATM

2.40

Not Available

Available

ACD/Labs Consensus

2.62

Not Available

Not Available

ACD/Labs

2.77

Not Available

Not Available

OPERA

2.49

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.33e-03 (1)

-

1.33e-03

Predicted

1.21e-03 (4)

1.18e-03

5.36e-04 to 1.92e-03

Experimental

Source

Result

PhysPropNCCT

1.33e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.51e-04 mol/L

Not Available

Not Available

NICEATM

5.36e-04 mol/L

Not Available

Available

OPERA

1.92e-03 mol/L

OPERA Model Report

Available

TEST

1.81e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.07 (2)

1.07

1.06 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

187 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

187 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

165 (4)

148

125 to 238

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

238 °C

Not Available

Not Available

NICEATM

149 °C

Not Available

Available

TEST

147 °C

TEST Report

Not Available

OPERA

125 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

390 (4)

375

255 to 554

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

554 °C

Not Available

Not Available

NICEATM

354 °C

Not Available

Available

TEST

395 °C

TEST Report

Not Available

OPERA

255 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.70e-08 (3)

2.07e-08

2.35e-09 to 8.79e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.07e-08 mmHg

Not Available

Available

TEST

2.35e-09 mmHg

TEST Report

Not Available

OPERA

8.79e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.25

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.58e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.58e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

62.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

228 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

228 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

149 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.07e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.11 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.12e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.93 (3)

-

2.46

-

9.93e-01 to 5.35

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

149 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

149 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.07e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.07e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.11 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.12e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.12e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.93 (3)

2.46

9.93e-01 to 5.35

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.35

Not Available

Available

TEST

9.93e-01

TEST Report

Not Available

OPERA

2.46

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Barbituric acid, 5,5-dibutyl-
5,5-Dibutyl-1,3-diazinane-2,4,6-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dibutyl-
17013-41-1 Active CAS-RN
BRN 0228080
Dibutylbarbituric acid
5,5-Dibutyl-2,4,6(1H,3H,5H)-pyrimidinetrione
EINECS 241-088-2
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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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