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N,N'-Bis(5-(1-methyl-2-pyridonyl))-1,6-hexamethylenedicarboxamide
148805-97-4 | DTXSID20164113

Searched by CAS-RN: Found 1 result for '148805-97-4'.

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Intrinsic Properties

Molecular Formula: C20H26N4O4

Average Mass: 386.452 g/mol

Monoisotopic Mass: 386.195405 g/mol

Structural Identifiers

IUPAC Name: N1,N8-Bis(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)octanediamide

SMILES: CN1C=C(NC(=O)CCCCCCC(=O)NC2=CN(C)C(=O)C=C2)C=CC1=O

InChI String: InChI=1S/C20H26N4O4/c1-23-13-15(9-11-19(23)27)21-17(25)7-5-3-4-6-8-18(26)22-16-10-12-20(28)24(2)14-16/h9-14H,3-8H2,1-2H3,(H,21,25)(H,22,26)

InChIKey: SETUKKXSXMULQT-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/DTXSID20164113 (accessed July 22, 2018), N,N'-Bis(5-(1-methyl-2-pyridonyl))-1,6-hexamethylenedicarboxamide

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

-

2.35e-01 (5)

-

-0.0900

-

-1.41 to 1.88

-

Water Solubility

-

5.58e-03 (4)

-

6.46e-03

-

7.07e-05 to 9.31e-03

mol/L

Density

-

1.23 (2)

-

1.23

-

1.21 to 1.25

g/cm^3

Flash Point

-

362 (2)

-

362

-

342 to 382

°C

Melting Point

-

210 (4)

-

193

-

152 to 302

°C

Boiling Point

-

506 (5)

-

472

-

319 to 708

°C

Surface Tension

-

56.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.19e-11 (4)

-

2.19e-12

-

0.0 to 8.33e-11

mmHg

LogKoa: Octanol-Air

-

9.64 (1)

- - - - -

Henry's Law

-

9.89e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

105 (1)

- - - -

cm^3

Molar Volume

-

308 (1)

- - - -

cm^3

Polarizability

-

41.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.35e-01 (5)

-0.0900

-1.41 to 1.88

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.41

Not Available

Not Available

NICEATM

1.88

Not Available

Available

ACD/Labs Consensus

-0.337

Not Available

Not Available

ACD/Labs

-0.0900

Not Available

Not Available

OPERA

1.14

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.58e-03 (4)

6.46e-03

7.07e-05 to 9.31e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.56e-03 mol/L

Not Available

Not Available

NICEATM

9.31e-03 mol/L

Not Available

Available

OPERA

7.07e-05 mol/L

OPERA Model Report

Available

TEST

5.36e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.21 to 1.25

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.25 g/cm^3

Not Available

Not Available

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

362 (2)

362

342 to 382

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

382 °C

Not Available

Not Available

TEST

342 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

210 (4)

193

152 to 302

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

302 °C

Not Available

Not Available

NICEATM

180 °C

Not Available

Available

OPERA

152 °C

OPERA Model Report

Available

TEST

205 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

506 (5)

472

319 to 708

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

691 °C

Not Available

Not Available

NICEATM

342 °C

Not Available

Available

ACD/Labs

708 °C

Not Available

Not Available

OPERA

319 °C

OPERA Model Report

Available

TEST

472 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.19e-11 (4)

2.19e-12

0.0 to 8.33e-11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.98e-14 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

8.33e-11 mmHg

OPERA Model Report

Available

TEST

4.36e-12 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.64

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.89e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.89e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

105 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

105 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

308 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

308 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

41.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

53.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.08e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.25 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.34e-01 (1)

- - - -

days

Bioconcentration Factor

-

269 (3)

-

6.56

-

5.85e-01 to 800

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

53.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

53.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.08e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.08e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.25 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.34e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.34e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

269 (3)

6.56

5.85e-01 to 800

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

800

Not Available

Available

OPERA

6.56

OPERA Model Report

Available

TEST

5.85e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N,N'-Bis(5-(1-methyl-2-pyridonyl))-1,6-hexamethylenedicarboxamide
N1,N8-Bis(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)octanediamide
Octanediamide, N1,N8-bis(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)-
148805-97-4 Active CAS-RN
II3-Bmp6MeDNH2
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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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