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Pargyline
555-57-7 | DTXSID3023423

Searched by Approved Name: Found 1 result for 'Pargyline'.

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Intrinsic Properties

Molecular Formula: C11H13N

Average Mass: 159.232 g/mol

Monoisotopic Mass: 159.104799 g/mol

Structural Identifiers

IUPAC Name: N-Benzyl-N-methylprop-2-yn-1-amine

SMILES: CN(CC#C)CC1=CC=CC=C1

InChI String: InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3

InChIKey: DPWPWRLQFGFJFI-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/DTXSID3023423 (accessed July 16, 2018), Pargyline

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

Transformation products DTXSID30891509 and DTXSID80891675 both confirmed with ref stds in 10.1021/acs.est.5b05186

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.19 (5)

-

2.36

-

1.76 to 2.48

-

Water Solubility

-

1.88e-01 (4)

-

6.23e-02

-

3.63e-03 to 6.25e-01

mol/L

Density

-

9.84e-01 (2)

-

9.84e-01

-

9.78e-01 to 9.89e-01

g/cm^3

Flash Point

-

86.1 (2)

-

86.1

-

83.9 to 88.4

°C

Melting Point

-

19.2 (4)

-

20.1

-

-13.7 to 50.2

°C

Boiling Point

-

223 (5)

-

228

-

191 to 250

°C

Surface Tension

-

36.4 (2)

-

36.4

-

33.4 to 39.4

dyn/cm

Thermal Conductivity

-

137 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

9.73e-01 (4)

-

1.82e-01

-

5.08e-02 to 3.48

mmHg

Viscosity

-

3.76 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.98 (1)

- - - - -

Henry's Law

-

5.25e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

51.3 (1)

- - - -

cm^3

Molar Volume

-

163 (1)

- - - -

cm^3

Polarizability

-

20.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.19 (5)

2.36

1.76 to 2.48

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.96

Not Available

Not Available

NICEATM

1.76

Not Available

Available

ACD/Labs Consensus

2.36

Not Available

Not Available

ACD/Labs

2.48

Not Available

Not Available

OPERA

2.41

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.88e-01 (4)

6.23e-02

3.63e-03 to 6.25e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.41e-02 mol/L

Not Available

Not Available

NICEATM

6.25e-01 mol/L

Not Available

Available

OPERA

3.06e-02 mol/L

OPERA Model Report

Available

TEST

3.63e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.84e-01 (2)

9.84e-01

9.78e-01 to 9.89e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.78e-01 g/cm^3

Not Available

Not Available

TEST

9.89e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

86.1 (2)

86.1

83.9 to 88.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

83.9 °C

Not Available

Not Available

TEST

88.4 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

19.2 (4)

20.1

-13.7 to 50.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

35.2 °C

Not Available

Not Available

NICEATM

-13.7 °C

Not Available

Available

TEST

5.10 °C

TEST Report

Not Available

OPERA

50.2 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

223 (5)

228

191 to 250

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

236 °C

Not Available

Not Available

NICEATM

209 °C

Not Available

Available

ACD/Labs

228 °C

Not Available

Not Available

TEST

191 °C

TEST Report

Not Available

OPERA

250 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.4 (2)

36.4

33.4 to 39.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.4 dyn/cm

Not Available

Not Available

TEST

33.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

137 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

137 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.73e-01 (4)

1.82e-01

5.08e-02 to 3.48

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.08e-02 mmHg

Not Available

Available

ACD/Labs

7.36e-02 mmHg

Not Available

Not Available

TEST

3.48 mmHg

TEST Report

Not Available

OPERA

2.91e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.76 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.98

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.25e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.25e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

51.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

163 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

163 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

125 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.84e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.46 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.17 (1)

- - - -

days

Bioconcentration Factor

-

23.2 (2)

-

23.2

-

14.1 to 32.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

125 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

125 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.84e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.84e-11 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

2.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.17 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

23.2 (2)

23.2

14.1 to 32.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

32.4

Not Available

Available

OPERA

14.1

OPERA Model Report

Available

Found 27 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pargyline
N-Benzyl-N-methylprop-2-yn-1-amine
Benzenemethanamine, N-methyl-N-2-propyn-1-yl-
555-57-7 Active CAS-RN
2-12-00-00548 Beilstein Registry Number
Benzenemethanamine, N-methyl-N-2-propynyl-
Benzenemethanamine, N-methyl-N-2-propyn-1-yl-
Benzylamine, N-methyl-N-2-propynyl-
Benzylmethylpropargylamine
Eudatin
N-Benzyl-N-methyl-2-propynylamine
N-Benzyl-N-methylpropargylamine
N-Methyl-N-2-propynylbenzenemethanamine
N-Methyl-N-2-propynylbenzylamine
N-Methyl-N-benzylpropynylamine
N-Methyl-N-propargylbenzylamine
pargilina
Pargylamine
Pargylin
Supirdyl
BRN 1938132
EINECS 209-101-6
Paragyline
Benzyl-methyl-2-propinylamin
Pargylinum
UNII-9MV14S8G3E FDA Registry Number
Eutonyl
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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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