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N-(4,6-Dimethyl-2-pyridinyl)benzamide
94843-50-2 | DTXSID70241640

Searched by CAS-RN: Found 1 result for '94843-50-2'.

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Intrinsic Properties

Molecular Formula: C14H14N2O

Average Mass: 226.279 g/mol

Monoisotopic Mass: 226.110613 g/mol

Structural Identifiers

IUPAC Name: N-(4,6-Dimethylpyridin-2-yl)benzamide

SMILES: CC1=CC(C)=NC(NC(=O)C2=CC=CC=C2)=C1

InChI String: InChI=1S/C14H14N2O/c1-10-8-11(2)15-13(9-10)16-14(17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,15,16,17)

InChIKey: NVKSBZOFCYGLHB-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/DTXSID70241640 (accessed July 23, 2018), N-(4,6-Dimethyl-2-pyridinyl)benzamide

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

-

2.53 (5)

-

3.05

-

7.77e-01 to 3.46

-

Water Solubility

-

1.65e-03 (4)

-

3.52e-04

-

4.73e-05 to 5.86e-03

mol/L

Density

-

1.18 (2)

-

1.18

-

1.17 to 1.20

g/cm^3

Flash Point

-

142 (2)

-

142

-

131 to 152

°C

Melting Point

-

169 (4)

-

171

-

128 to 207

°C

Boiling Point

-

336 (5)

-

316

-

293 to 407

°C

Surface Tension

-

50.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.63e-03 (4)

-

8.65e-04

-

1.71e-07 to 8.78e-03

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

1.99e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.62 (1)

- - - - -

Molar Refractivity

-

68.6 (1)

- - - -

cm^3

Molar Volume

-

194 (1)

- - - -

cm^3

Polarizability

-

27.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.53 (5)

3.05

7.77e-01 to 3.46

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.17

Not Available

Not Available

NICEATM

7.77e-01

Not Available

Available

ACD/Labs Consensus

3.05

Not Available

Not Available

ACD/Labs

2.19

Not Available

Not Available

OPERA

3.46

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.65e-03 (4)

3.52e-04

4.73e-05 to 5.86e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.78e-04 mol/L

Not Available

Not Available

NICEATM

5.86e-03 mol/L

Not Available

Available

OPERA

4.73e-05 mol/L

OPERA Model Report

Available

TEST

4.27e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.18 (2)

1.18

1.17 to 1.20

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.17 g/cm^3

Not Available

Not Available

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

142 (2)

142

131 to 152

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

131 °C

Not Available

Not Available

TEST

152 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

169 (4)

171

128 to 207

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

167 °C

Not Available

Not Available

NICEATM

207 °C

Not Available

Available

OPERA

175 °C

OPERA Model Report

Available

TEST

128 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

336 (5)

316

293 to 407

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

407 °C

Not Available

Not Available

NICEATM

300 °C

Not Available

Available

ACD/Labs

293 °C

Not Available

Not Available

OPERA

316 °C

OPERA Model Report

Available

TEST

361 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.63e-03 (4)

8.65e-04

1.71e-07 to 8.78e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.78e-03 mmHg

Not Available

Available

ACD/Labs

1.73e-03 mmHg

Not Available

Not Available

OPERA

5.99e-07 mmHg

OPERA Model Report

Available

TEST

1.71e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.99e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.99e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.62

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

68.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

194 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

194 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

180 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.51e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.33 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.63e-01 (1)

- - - -

days

Bioconcentration Factor

-

24.5 (3)

-

16.7

-

13.8 to 43.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

180 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

180 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.51e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.51e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.33 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.63e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.63e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

24.5 (3)

16.7

13.8 to 43.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

43.1

Not Available

Available

OPERA

16.7

OPERA Model Report

Available

TEST

13.8

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-(4,6-Dimethyl-2-pyridinyl)benzamide
N-(4,6-Dimethylpyridin-2-yl)benzamide
Benzamide, N-(4,6-dimethyl-2-pyridinyl)-
94843-50-2 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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