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Etiracetam
33996-58-6 | DTXSID5046510

Searched by CAS-RN: Found 1 result for '33996-58-6'.

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Intrinsic Properties

Molecular Formula: C8H14N2O2

Average Mass: 170.212 g/mol

Monoisotopic Mass: 170.105528 g/mol

Structural Identifiers

IUPAC Name: 2-(2-Oxopyrrolidin-1-yl)butanamide

SMILES: CCC(N1CCCC1=O)C(N)=O

InChI String: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)

InChIKey: HPHUVLMMVZITSG-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/DTXSID5046510 (accessed April 25, 2018), Etiracetam

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

-

-0.760 (5)

-

-0.740

-

-0.953 to -0.490

-

Water Solubility

-

1.74e-01 (4)

-

1.91e-01

-

4.65e-02 to 2.69e-01

mol/L

Density

-

1.11 (2)

-

1.11

-

1.06 to 1.17

g/cm^3

Flash Point

-

170 (2)

-

170

-

146 to 193

°C

Melting Point

118 (1)

130 (4)

-

138

118

99.8 to 145

°C

Boiling Point

-

336 (5)

-

330

-

278 to 396

°C

Surface Tension

-

48.9 (1)

- - - -

dyn/cm

Thermal Conductivity

-

174 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.48e-05 (4)

-

1.12e-05

-

1.78e-06 to 3.50e-05

mmHg

LogKoa: Octanol-Air

-

9.06 (1)

- - - - -

Henry's Law

-

1.77e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

44.2 (1)

- - - -

cm^3

Molar Volume

-

146 (1)

- - - -

cm^3

Polarizability

-

17.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.760 (5)

-0.740

-0.953 to -0.490

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.490

Not Available

Not Available

NICEATM

-0.953

Not Available

Available

ACD/Labs Consensus

-0.740

Not Available

Not Available

ACD/Labs

-0.670

Not Available

Not Available

OPERA

-0.949

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.74e-01 (4)

1.91e-01

4.65e-02 to 2.69e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.65e-02 mol/L

Not Available

Not Available

NICEATM

2.24e-01 mol/L

Not Available

Available

TEST

1.58e-01 mol/L

TEST Report

Not Available

OPERA

2.69e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (2)

1.11

1.06 to 1.17

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.17 g/cm^3

Not Available

Not Available

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

170 (2)

170

146 to 193

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

193 °C

Not Available

Not Available

TEST

146 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

118 (1)

-

118

Predicted

130 (4)

138

99.8 to 145

Experimental

Source

Result

TCI

118 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

141 °C

Not Available

Not Available

NICEATM

145 °C

Not Available

Available

TEST

99.8 °C

TEST Report

Not Available

OPERA

136 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

336 (5)

330

278 to 396

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

367 °C

Not Available

Not Available

NICEATM

278 °C

Not Available

Available

ACD/Labs

396 °C

Not Available

Not Available

TEST

330 °C

TEST Report

Not Available

OPERA

309 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.9 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

174 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

174 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.48e-05 (4)

1.12e-05

1.78e-06 to 3.50e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.50e-05 mmHg

Not Available

Available

ACD/Labs

1.78e-06 mmHg

Not Available

Not Available

TEST

3.75e-06 mmHg

TEST Report

Not Available

OPERA

1.87e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.06

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.77e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.77e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

44.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

146 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

146 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

30.2 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.67e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.08e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.17 (3)

-

8.00e-01

-

5.03e-01 to 2.21

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

30.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

30.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.67e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.67e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.08e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.08e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.17 (3)

8.00e-01

5.03e-01 to 2.21

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.03e-01

Not Available

Available

TEST

8.00e-01

TEST Report

Not Available

OPERA

2.21

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Etiracetam
2-(2-Oxopyrrolidin-1-yl)butanamide
1-Pyrrolidineacetamide, alpha-ethyl-2-oxo-
33996-58-6 Active CAS-RN
alpha-Ethyl-2-oxo-1-pyrrolidineacetamide
Etiracetamum
UNII-230447L0GL FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5148th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.09e-07

1.40e-05

Ages 12-19

1.42e-07

1.13e-05

Ages 20-65

1.17e-07

7.49e-06

Ages 65+

1.19e-07

1.03e-05

BMI > 30

1.30e-07

7.67e-06

BMI < 30

1.27e-07

1.05e-05

Repro. Age Females

1.18e-07

8.31e-06

Females

1.21e-07

1.19e-05

Males

1.23e-07

7.95e-06

Total

1.25e-07

7.53e-06

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