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Probarbital
76-76-6 | DTXSID30226897

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID30226897'.

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Intrinsic Properties

Molecular Formula: C9H14N2O3

Average Mass: 198.222 g/mol

Monoisotopic Mass: 198.100442 g/mol

Structural Identifiers

IUPAC Name: 5-Ethyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione

SMILES: CCC1(C(C)C)C(=O)NC(=O)NC1=O

InChI String: InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChIKey: HHLXJTDUHFBYAU-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/DTXSID30226897 (accessed June 21, 2018), Probarbital

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

0.97 (1)

1.01 (5)

-

1.02

0.97

9.35e-01 to 1.11

-

Water Solubility

6.10e-03 (1)

1.76e-02 (4)

-

1.26e-02

6.10e-03

1.18e-02 to 3.35e-02

mol/L

Density

-

1.12 (2)

-

1.12

-

1.12 to 1.13

g/cm^3

Flash Point

-

170 (1)

- - - -

°C

Melting Point

201 (3)

189 (4)

203

181

198 to 203

175 to 218

°C

Boiling Point

-

361 (4)

-

338

-

257 to 512

°C

Surface Tension

-

34.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.19e-07 (3)

-

1.55e-07

-

9.33e-09 to 4.93e-07

mmHg

LogKoa: Octanol-Air

-

8.99 (1)

- - - - -

Henry's Law

-

3.61e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

48.6 (1)

- - - -

cm^3

Molar Volume

-

176 (1)

- - - -

cm^3

Polarizability

-

19.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.97 (1)

-

0.97

Predicted

1.01 (5)

1.02

9.35e-01 to 1.11

Experimental

Source

Result

PhysPropNCCT

0.97

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.02

Not Available

Not Available

NICEATM

1.02

Not Available

Available

ACD/Labs Consensus

1.11

Not Available

Not Available

ACD/Labs

0.99

Not Available

Not Available

OPERA

9.35e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

6.10e-03 (1)

-

6.10e-03

Predicted

1.76e-02 (4)

1.26e-02

1.18e-02 to 3.35e-02

Experimental

Source

Result

PhysPropNCCT

6.10e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.35e-02 mol/L

Not Available

Not Available

NICEATM

1.18e-02 mol/L

Not Available

Available

OPERA

1.24e-02 mol/L

OPERA Model Report

Available

TEST

1.28e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.12 (2)

1.12

1.12 to 1.13

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.13 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

170 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

170 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

201 (3)

203

198 to 203

Predicted

189 (4)

181

175 to 218

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

198 °C

Jean-Claude Bradley Open Melting Point Dataset

203 °C

PhysPropNCCT

203 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

218 °C

Not Available

Not Available

NICEATM

185 °C

Not Available

Available

OPERA

175 °C

OPERA Model Report

Available

TEST

177 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

361 (4)

338

257 to 512

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

512 °C

Not Available

Not Available

NICEATM

339 °C

Not Available

Available

OPERA

257 °C

OPERA Model Report

Available

TEST

336 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.19e-07 (3)

1.55e-07

9.33e-09 to 4.93e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.93e-07 mmHg

Not Available

Available

OPERA

1.55e-07 mmHg

OPERA Model Report

Available

TEST

9.33e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.99 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.99

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.61e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.61e-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

48.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

176 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

176 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

99.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.84e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.56 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.80e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.10 (3)

-

5.85e-01

-

4.21e-01 to 2.30

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

99.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

99.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.84e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.84e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.56 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.80e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.80e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.10 (3)

5.85e-01

4.21e-01 to 2.30

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.21e-01

Not Available

Available

OPERA

2.30

OPERA Model Report

Available

TEST

5.85e-01

TEST Report

Not Available

Found 14 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Probarbital
5-Ethyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylethyl)-
76-76-6 Active CAS-RN
5-24-09-00159 Beilstein Registry Number
BRN 0167241
Ethylisopropylbarbituric acid
5-Ethyl-5-isopropylbarbituric acid
5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Isopropyl ethyl barbituric acid
NSC 120742
Probarbitone
Vasalgin
UNII-R87TF75S6O 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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