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Methanol, (ethylnitrosoamino)-
86860-62-0 | DTXSID20235877

Searched by CAS-RN: Found 1 result for '86860-62-0'.

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Intrinsic Properties

Molecular Formula: C3H8N2O2

Average Mass: 104.109 g/mol

Monoisotopic Mass: 104.058578 g/mol

Structural Identifiers

IUPAC Name: N-Ethyl-N-(hydroxymethyl)nitrous amide

SMILES: CCN(CO)N=O

InChI String: InChI=1S/C3H8N2O2/c1-2-5(3-6)4-7/h6H,2-3H2,1H3

InChIKey: MEHJJKQPRAUJAC-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/DTXSID20235877 (accessed May 21, 2018), Methanol, (ethylnitrosoamino)-

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

-

-0.681 (5)

-

-0.699

-

-1.01 to -0.327

-

Water Solubility

-

6.52 (4)

-

7.48

-

2.35 to 8.78

mol/L

Density

-

1.13 (2)

-

1.13

-

1.10 to 1.16

g/cm^3

Flash Point

-

95.5 (2)

-

95.5

-

83.5 to 108

°C

Melting Point

-

36.7 (4)

-

31.5

-

-11.3 to 95.1

°C

Boiling Point

-

230 (5)

-

227

-

202 to 254

°C

Surface Tension

-

39.0 (2)

-

39.0

-

36.1 to 41.9

dyn/cm

Vapor Pressure

-

4.13e-02 (3)

-

7.84e-03

-

2.68e-03 to 1.13e-01

mmHg

LogKoa: Octanol-Air

-

3.95 (1)

- - - - -

Henry's Law

-

7.77e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.47 (1)

- - - - -

Molar Refractivity

-

24.9 (1)

- - - -

cm^3

Molar Volume

-

89.6 (1)

- - - -

cm^3

Polarizability

-

9.87 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.681 (5)

-0.699

-1.01 to -0.327

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.01

Not Available

Not Available

NICEATM

-0.327

Not Available

Available

ACD/Labs Consensus

-0.699

Not Available

Not Available

ACD/Labs

-0.904

Not Available

Not Available

OPERA

-0.468

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.52 (4)

7.48

2.35 to 8.78

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.99 mol/L

Not Available

Not Available

NICEATM

6.96 mol/L

Not Available

Available

OPERA

8.78 mol/L

OPERA Model Report

Available

TEST

2.35 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.13 (2)

1.13

1.10 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.16 g/cm^3

Not Available

Not Available

TEST

1.10 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

95.5 (2)

95.5

83.5 to 108

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

108 °C

Not Available

Not Available

TEST

83.5 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

36.7 (4)

31.5

-11.3 to 95.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

24.2 °C

Not Available

Not Available

NICEATM

-11.3 °C

Not Available

Available

OPERA

95.1 °C

OPERA Model Report

Available

TEST

38.7 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

230 (5)

227

202 to 254

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

250 °C

Not Available

Not Available

NICEATM

227 °C

Not Available

Available

ACD/Labs

254 °C

Not Available

Not Available

OPERA

202 °C

OPERA Model Report

Available

TEST

219 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.0 (2)

39.0

36.1 to 41.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.9 dyn/cm

Not Available

Not Available

TEST

36.1 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.13e-02 (3)

7.84e-03

2.68e-03 to 1.13e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.84e-03 mmHg

Not Available

Available

ACD/Labs

2.68e-03 mmHg

Not Available

Not Available

OPERA

1.13e-01 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.95 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.95

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.77e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.77e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.47

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

24.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

89.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

89.6 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

9.87 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.87 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

9.31 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.75e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.46 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.31e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.46 (3)

-

1.47

-

9.25e-01 to 2.00

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

9.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.31 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.75e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.75e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.46 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.31e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.46 (3)

1.47

9.25e-01 to 2.00

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.00

Not Available

Available

OPERA

1.47

OPERA Model Report

Available

TEST

9.25e-01

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Methanol, (ethylnitrosoamino)-
N-Ethyl-N-(hydroxymethyl)nitrous amide
Methanol, 1-(ethylnitrosoamino)-
86860-62-0 Active CAS-RN
(Ethylnitrosoamino)methanol
Methanol, ethylnitrosamino-
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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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