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N-Methyl-2-pyrrolidone
872-50-4 | DTXSID6020856

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID6020856'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C5H9NO

Average Mass: 99.133 g/mol

Monoisotopic Mass: 99.068414 g/mol

Structural Identifiers

IUPAC Name: 1-Methylpyrrolidin-2-one

SMILES: CN1CCCC1=O

InChI String: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

InChIKey: SECXISVLQFMRJM-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/DTXSID6020856 (accessed April 24, 2018), N-Methyl-2-pyrrolidone

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

-0.380 (1)

-0.329 (5)

-

-0.345

-0.380

-0.494 to -0.110

-

Water Solubility

10.1 (1)

6.68 (4)

-

6.23

10.1

1.48 to 12.8

mol/L

Density

-

1.02 (2)

-

1.02

-

1.01 to 1.03

g/cm^3

Flash Point

-

75.7 (2)

-

75.7

-

65.2 to 86.1

°C

Melting Point

-23.8 (8)

1.32e-01 (4)

-24.0

-7.57

-24.0 to -23.0

-10.2 to 25.9

°C

Boiling Point

203 (6)

199 (5)

204

201

202 to 204

191 to 202

°C

Surface Tension

-

33.8 (1)

- - - -

dyn/cm

Thermal Conductivity

-

158 (1)

- - - -

mW/(m*K)

Vapor Pressure

3.45e-01 (1)

5.21e-01 (4)

-

4.58e-01

3.45e-01

1.71e-01 to 9.99e-01

mmHg

Viscosity

-

3.61 (1)

- - - -

cP

LogKoa: Octanol-Air

-

3.84 (1)

- - - - -

Henry's Law

3.20e-09 (1)

9.15e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.47 (1)

- - - - -

Molar Refractivity

-

26.9 (1)

- - - -

cm^3

Molar Volume

-

96.3 (1)

- - - -

cm^3

Polarizability

-

10.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-0.380 (1)

-

-0.380

Predicted

-0.329 (5)

-0.345

-0.494 to -0.110

Experimental

Source

Result

PhysPropNCCT

-0.380

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.110

Not Available

Not Available

NICEATM

-0.494

Not Available

Available

ACD/Labs Consensus

-0.345

Not Available

Not Available

ACD/Labs

-0.398

Not Available

Not Available

OPERA

-0.300

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

10.1 (1)

-

10.1

Predicted

6.68 (4)

6.23

1.48 to 12.8

Experimental

Source

Result

PhysPropNCCT

10.1 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.50 mol/L

Not Available

Not Available

NICEATM

12.8 mol/L

Not Available

Available

TEST

1.48 mol/L

TEST Report

Not Available

OPERA

9.95 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.02 (2)

1.02

1.01 to 1.03

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.03 g/cm^3

Not Available

Not Available

TEST

1.01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

75.7 (2)

75.7

65.2 to 86.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

86.1 °C

Not Available

Not Available

TEST

65.2 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-23.8 (8)

-24.0

-24.0 to -23.0

Predicted

1.32e-01 (4)

-7.57

-10.2 to 25.9

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-23.0 °C

Jean-Claude Bradley Open Melting Point Dataset

-24.0 °C

Oxford University Chemical Safety Data (No longer updated)

-23.0 °C

Alfa Aesar

-24.0 °C

Alfa Aesar

-24.0 °C

Matrix Scientific

-24.0 °C

Matrix Scientific

-24.0 °C

PhysPropNCCT

-24.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

25.9 °C

Not Available

Not Available

NICEATM

-6.26 °C

Not Available

Available

TEST

-10.2 °C

TEST Report

Not Available

OPERA

-8.89 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

203 (6)

204

202 to 204

Predicted

199 (5)

201

191 to 202

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

202 °C

Alfa Aesar

204 °C

Alfa Aesar

204 °C

Matrix Scientific

204 °C

Matrix Scientific

204 °C

PhysPropNCCT

202 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

202 °C

Not Available

Not Available

NICEATM

201 °C

Not Available

Available

ACD/Labs

202 °C

Not Available

Not Available

TEST

191 °C

TEST Report

Not Available

OPERA

201 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.8 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

158 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

158 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

3.45e-01 (1)

-

3.45e-01

Predicted

5.21e-01 (4)

4.58e-01

1.71e-01 to 9.99e-01

Experimental

Source

Result

PhysPropNCCT

3.45e-01 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.16e-01 mmHg

Not Available

Available

ACD/Labs

2.99e-01 mmHg

Not Available

Not Available

TEST

1.71e-01 mmHg

TEST Report

Not Available

OPERA

9.99e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.61 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.84

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

3.20e-09 (1)

-

-
Predicted

9.15e-09 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

3.20e-09 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.15e-09 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

26.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

96.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

96.3 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

10.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

56.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.64e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.64 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.87e-02 (1)

- - - -

days

Bioconcentration Factor

-

2.84 (3)

-

1.77

-

1.02 to 5.75

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

56.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

56.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.64e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.64e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.64 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.87e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.87e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.84 (3)

1.77

1.02 to 5.75

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.75

Not Available

Available

TEST

1.02

TEST Report

Not Available

OPERA

1.77

OPERA Model Report

Available

Found 40 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-Methyl-2-pyrrolidone
1-Methylpyrrolidin-2-one
2-Pyrrolidinone, 1-methyl-
872-50-4 Active CAS-RN
2-Pyrrolidinone, 1-methyl-
1-Methyl-2-pyrrolidinone
1-Methyl-2-pyrrolidon
1-Methyl-2-pyrrolidone
1-Methyl-5-pyrrolidinone
1-Methylazacyclopentan-2-one
1-Methylpyrrolidone
1-metil-2-pirrolidona
2-Pyrolidinone, 1-methyl-
2-Pyrrolidone, 1-methyl-
Microposit 2001
M-Pyrol
N-Methyl-2-ketopyrrolidine
N-METHYL-2-PYRROLIDINONE
N-METHYL-2-PYRROLIDON
N-Methylbutyrolactam
N-METHYLPYRROLIDONE
N-Methyl-α-pyrrolidinone
N-Methyl-α-pyrrolidone
N-Methyl-γ-butyrolactam
NSC 4594
Pharmasolve
Pyrol M
PYRROLIDIN-2-ONE, 1-METHYL-
EINECS 212-828-1
N-Methylpyrrolidinone
1-Methylpyrrolidinone
UNII-JR9CE63FPM FDA Registry Number
N-methyl-alpha-pyrrolidinone
N-methyl-alpha-pyrrolidone
N-methyl-gamma-butyrolactam
NMP
N-methylpyrrolidin-2-one
26138-58-9 Deleted CAS-RN
53774-35-9 Deleted CAS-RN
57762-46-6 Deleted CAS-RN
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Toxics Release Inventory


National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

118th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

7.45e-05

5.19e-03

Ages 12-19

4.63e-05

3.17e-03

Ages 20-65

4.30e-05

4.34e-03

Ages 65+

4.14e-05

2.94e-03

BMI > 30

3.94e-05

2.96e-03

BMI < 30

4.35e-05

3.03e-03

Repro. Age Females

5.68e-05

3.75e-03

Females

4.32e-05

3.10e-03

Males

4.71e-05

3.17e-03

Total

5.20e-05

2.87e-03

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