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N'-[(1E)-Ethylidene]-N-methylformohydrazide
61748-21-8 | DTXSID50872971

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID50872971'.

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Intrinsic Properties

Molecular Formula: C4H8N2O

Average Mass: 100.121 g/mol

Monoisotopic Mass: 100.063663 g/mol

Structural Identifiers

IUPAC Name: N'-[(1E)-Ethylidene]-N-methylformohydrazide

SMILES: C\C=N\N(C)C=O

InChI String: InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+

InChIKey: IMAGWKUTFZRWSB-HWKANZROSA-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/DTXSID50872971 (accessed July 23, 2018), N'-[(1E)-Ethylidene]-N-methylformohydrazide

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

E-isomer

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-0.334 (5)

-

-0.294

-

-0.570 to -0.223

-

Water Solubility

-

1.82 (4)

-

1.66

-

3.48e-01 to 3.60

mol/L

Density

-

9.56e-01 (2)

-

9.56e-01

-

9.31e-01 to 9.82e-01

g/cm^3

Flash Point

-

53.5 (2)

-

53.5

-

36.0 to 71.1

°C

Melting Point

-

16.6 (4)

-

14.7

-

-15.6 to 52.5

°C

Boiling Point

-

187 (5)

-

198

-

136 to 225

°C

Surface Tension

-

30.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.37 (3)

-

1.28

-

1.26 to 7.59

mmHg

LogKoa: Octanol-Air

-

2.78 (1)

- - - - -

Henry's Law

-

1.04e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.44 (1)

- - - - -

Molar Refractivity

-

28.5 (1)

- - - -

cm^3

Molar Volume

-

107 (1)

- - - -

cm^3

Polarizability

-

11.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.334 (5)

-0.294

-0.570 to -0.223

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.570

Not Available

Not Available

NICEATM

-0.294

Not Available

Available

ACD/Labs Consensus

-0.288

Not Available

Not Available

ACD/Labs

-0.296

Not Available

Not Available

OPERA

-0.223

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.82 (4)

1.66

3.48e-01 to 3.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.60 mol/L

Not Available

Not Available

NICEATM

3.48e-01 mol/L

Not Available

Available

TEST

9.66e-01 mol/L

TEST Report

Not Available

OPERA

2.35 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.56e-01 (2)

9.56e-01

9.31e-01 to 9.82e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.31e-01 g/cm^3

Not Available

Not Available

TEST

9.82e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

53.5 (2)

53.5

36.0 to 71.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.0 °C

Not Available

Not Available

TEST

71.1 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

16.6 (4)

14.7

-15.6 to 52.5

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-11.7 °C

Not Available

Not Available

NICEATM

52.5 °C

Not Available

Available

TEST

-15.6 °C

TEST Report

Not Available

OPERA

41.0 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

187 (5)

198

136 to 225

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

172 °C

Not Available

Not Available

NICEATM

198 °C

Not Available

Available

ACD/Labs

136 °C

Not Available

Not Available

TEST

225 °C

TEST Report

Not Available

OPERA

206 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

30.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.37 (3)

1.28

1.26 to 7.59

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.28 mmHg

Not Available

Available

ACD/Labs

7.59 mmHg

Not Available

Not Available

OPERA

1.26 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

2.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.78

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.04e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.04e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.44

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

28.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

107 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

107 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

11.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

11.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

12.3 (2)

-

12.3

-

2.29 to 22.3

L/kg

Atmos. Hydroxylation Rate

-

3.89e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.13 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.37e-01 (1)

- - - -

days

Bioaccumulation Factor

-

9.06e-01 (1)

- - - - -

Bioconcentration Factor

-

1.79 (4)

-

1.55

-

9.06e-01 to 3.16

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

12.3 (2)

12.3

2.29 to 22.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.29 L/kg

Not Available

Not Available

OPERA

22.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.89e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.89e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.13 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.37e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

9.06e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.06e-01

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.79 (4)

1.55

9.06e-01 to 3.16

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.06e-01

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

1.11

Not Available

Available

OPERA

1.99

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N'-[(1E)-Ethylidene]-N-methylformohydrazide
Acetaldehyde, 2-formyl-2-methylhydrazone, (1E)-
61748-21-8 Active CAS-RN
Acetaldehyde, 2-formyl-2-methylhydrazone, (1E)-
Hydrazinecarboxaldeh​yde, ethylidenemethyl-​, (E)​-
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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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