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Benzamide, N-[3-(diethylamino)-4-methoxyphenyl]-
64346-72-1 | DTXSID9070086

Searched by CAS-RN: Found 1 result for '64346-72-1'.

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Intrinsic Properties

Molecular Formula: C18H22N2O2

Average Mass: 298.386 g/mol

Monoisotopic Mass: 298.168128 g/mol

Structural Identifiers

IUPAC Name: N-[3-(Diethylamino)-4-methoxyphenyl]benzamide

SMILES: CCN(CC)C1=CC(NC(=O)C2=CC=CC=C2)=CC=C1OC

InChI String: InChI=1S/C18H22N2O2/c1-4-20(5-2)16-13-15(11-12-17(16)22-3)19-18(21)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3,(H,19,21)

InChIKey: QQNXJCNADYMERX-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/DTXSID9070086 (accessed June 21, 2018), Benzamide, N-[3-(diethylamino)-4-methoxyphenyl]-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.60 (5)

-

3.83

-

2.47 to 3.98

-

Water Solubility

-

3.96e-05 (4)

-

2.34e-05

-

8.81e-06 to 1.03e-04

mol/L

Density

-

1.13 (2)

-

1.13

-

1.13

g/cm^3

Flash Point

-

202 (2)

-

202

-

172 to 232

°C

Melting Point

-

139 (4)

-

124

-

114 to 194

°C

Boiling Point

-

378 (5)

-

361

-

305 to 460

°C

Surface Tension

-

45.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.53e-06 (4)

-

6.26e-08

-

1.11e-08 to 2.20e-05

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

1.98e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

91.1 (1)

- - - -

cm^3

Molar Volume

-

263 (1)

- - - -

cm^3

Polarizability

-

36.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.60 (5)

3.83

2.47 to 3.98

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.94

Not Available

Not Available

NICEATM

2.47

Not Available

Available

ACD/Labs Consensus

3.77

Not Available

Not Available

ACD/Labs

3.98

Not Available

Not Available

OPERA

3.83

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.96e-05 (4)

2.34e-05

8.81e-06 to 1.03e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.81e-05 mol/L

Not Available

Not Available

NICEATM

8.81e-06 mol/L

Not Available

Available

OPERA

2.88e-05 mol/L

OPERA Model Report

Available

TEST

1.03e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.13 (2)

1.13

1.13

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.13 g/cm^3

Not Available

Not Available

TEST

1.13 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

202 (2)

202

172 to 232

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

172 °C

Not Available

Not Available

TEST

232 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

139 (4)

124

114 to 194

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

194 °C

Not Available

Not Available

NICEATM

122 °C

Not Available

Available

OPERA

126 °C

OPERA Model Report

Available

TEST

114 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

378 (5)

361

305 to 460

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

460 °C

Not Available

Not Available

NICEATM

305 °C

Not Available

Available

ACD/Labs

361 °C

Not Available

Not Available

OPERA

350 °C

OPERA Model Report

Available

TEST

413 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.53e-06 (4)

6.26e-08

1.11e-08 to 2.20e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.11e-08 mmHg

Not Available

Available

ACD/Labs

2.20e-05 mmHg

Not Available

Not Available

OPERA

4.32e-08 mmHg

OPERA Model Report

Available

TEST

8.20e-08 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

1.98e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.98e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

91.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

263 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

263 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1170 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.72e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.59e-01 (1)

- - - -

days

Bioconcentration Factor

-

22.1 (3)

-

21.6

-

3.32 to 41.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1170 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1170 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.72e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.72e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.59e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.59e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

22.1 (3)

21.6

3.32 to 41.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.32

Not Available

Available

OPERA

21.6

OPERA Model Report

Available

TEST

41.2

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzamide, N-[3-(diethylamino)-4-methoxyphenyl]-
N-[3-(Diethylamino)-4-methoxyphenyl]benzamide
64346-72-1 Active CAS-RN
p-Benzanisidide, 3'-(diethylamino)-
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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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