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1,3-Propanediamine, 2-(5-ethenyl-2-pyridinyl)-N,N,N',N'-tetramethyl-
22109-65-5 | DTXSID90176622

Searched by CAS-RN: Found 1 result for '22109-65-5'.

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Intrinsic Properties

Molecular Formula: C14H23N3

Average Mass: 233.359 g/mol

Monoisotopic Mass: 233.189198 g/mol

Structural Identifiers

IUPAC Name: 2-(5-Ethenylpyridin-2-yl)-N1,N1,N3,N3-tetramethylpropane-1,3-diamine

SMILES: CN(C)CC(CN(C)C)C1=NC=C(C=C)C=C1

InChI String: InChI=1S/C14H23N3/c1-6-12-7-8-14(15-9-12)13(10-16(2)3)11-17(4)5/h6-9,13H,1,10-11H2,2-5H3

InChIKey: BQNPUMMUJYRFEF-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/DTXSID90176622 (accessed July 19, 2018), 1,3-Propanediamine, 2-(5-ethenyl-2-pyridinyl)-N,N,N',N'-tetramethyl-

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

-

1.37 (5)

-

1.54

-

3.56e-01 to 2.22

-

Water Solubility

-

2.15e-02 (4)

-

1.25e-02

-

3.34e-03 to 5.76e-02

mol/L

Density

-

9.64e-01 (1)

- - - -

g/cm^3

Flash Point

-

144 (2)

-

144

-

137 to 151

°C

Melting Point

-

62.9 (4)

-

62.4

-

38.6 to 88.1

°C

Boiling Point

-

299 (5)

-

307

-

270 to 326

°C

Surface Tension

-

33.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.03e-03 (4)

-

8.61e-04

-

2.26e-04 to 2.18e-03

mmHg

Viscosity

-

8.18 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.43 (1)

- - - - -

Henry's Law

-

1.83e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.37 (5)

1.54

3.56e-01 to 2.22

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.57

Not Available

Not Available

NICEATM

3.56e-01

Not Available

Available

ACD/Labs Consensus

1.54

Not Available

Not Available

ACD/Labs

1.18

Not Available

Not Available

OPERA

2.22

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.15e-02 (4)

1.25e-02

3.34e-03 to 5.76e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.76e-02 mol/L

Not Available

Not Available

NICEATM

1.73e-02 mol/L

Not Available

Available

OPERA

7.74e-03 mol/L

OPERA Model Report

Available

TEST

3.34e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.64e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.64e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

144 (2)

144

137 to 151

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

151 °C

Not Available

Not Available

TEST

137 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

62.9 (4)

62.4

38.6 to 88.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

88.1 °C

Not Available

Not Available

NICEATM

67.3 °C

Not Available

Available

OPERA

57.4 °C

OPERA Model Report

Available

TEST

38.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

299 (5)

307

270 to 326

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

307 °C

Not Available

Not Available

NICEATM

281 °C

Not Available

Available

ACD/Labs

326 °C

Not Available

Not Available

OPERA

311 °C

OPERA Model Report

Available

TEST

270 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

33.8 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.03e-03 (4)

8.61e-04

2.26e-04 to 2.18e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.08e-03 mmHg

Not Available

Available

ACD/Labs

2.26e-04 mmHg

Not Available

Not Available

OPERA

2.18e-03 mmHg

OPERA Model Report

Available

TEST

6.43e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.18 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.43

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.83e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.83e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

702 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.04e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.91 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.45 (1)

- - - -

days

Bioconcentration Factor

-

16.5 (3)

-

14.0

-

12.4 to 23.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

702 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

702 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.04e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.04e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.91 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.45 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.5 (3)

14.0

12.4 to 23.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

12.4

Not Available

Available

OPERA

14.0

OPERA Model Report

Available

TEST

23.2

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Propanediamine, 2-(5-ethenyl-2-pyridinyl)-N,N,N',N'-tetramethyl-
2-(5-Ethenylpyridin-2-yl)-N1,N1,N3,N3-tetramethylpropane-1,3-diamine
1,3-Propanediamine, 2-(5-ethenyl-2-pyridinyl)-N1,N1,N3,N3-tetramethyl-
22109-65-5 Active CAS-RN
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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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