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Benzamide, 2-(allyloxy)-5-amino-N-butyl-
30509-59-2 | DTXSID60184577

Searched by CAS-RN: Found 1 result for '30509-59-2'.

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Intrinsic Properties

Molecular Formula: C14H20N2O2

Average Mass: 248.326 g/mol

Monoisotopic Mass: 248.152478 g/mol

Structural Identifiers

IUPAC Name: 5-Amino-N-butyl-2-[(prop-2-en-1-yl)oxy]benzamide

SMILES: CCCCNC(=O)C1=C(OCC=C)C=CC(N)=C1

InChI String: InChI=1S/C14H20N2O2/c1-3-5-8-16-14(17)12-10-11(15)6-7-13(12)18-9-4-2/h4,6-7,10H,2-3,5,8-9,15H2,1H3,(H,16,17)

InChIKey: RRHLYUYSJMTEHE-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/DTXSID60184577 (accessed April 22, 2018), Benzamide, 2-(allyloxy)-5-amino-N-butyl-

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

-

2.12 (5)

-

1.99

-

1.61 to 2.69

-

Water Solubility

-

8.25e-04 (4)

-

7.68e-04

-

1.40e-04 to 1.62e-03

mol/L

Density

-

1.12 (1)

- - - -

g/cm^3

Flash Point

-

205 (2)

-

205

-

204 to 205

°C

Melting Point

-

118 (4)

-

106

-

79.5 to 178

°C

Boiling Point

-

370 (5)

-

372

-

298 to 429

°C

Vapor Pressure

-

2.85e-07 (4)

-

3.28e-07

-

1.68e-08 to 4.67e-07

mmHg

LogKoa: Octanol-Air

-

9.11 (1)

- - - - -

Henry's Law

-

1.53e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.12 (5)

1.99

1.61 to 2.69

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.69

Not Available

Not Available

NICEATM

1.61

Not Available

Available

ACD/Labs Consensus

1.81

Not Available

Not Available

ACD/Labs

1.99

Not Available

Not Available

OPERA

2.51

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.25e-04 (4)

7.68e-04

1.40e-04 to 1.62e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.94e-04 mol/L

Not Available

Not Available

NICEATM

1.40e-04 mol/L

Not Available

Available

OPERA

1.62e-03 mol/L

OPERA Model Report

Available

TEST

1.04e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

205 (2)

205

204 to 205

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

204 °C

Not Available

Not Available

TEST

205 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

118 (4)

106

79.5 to 178

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

178 °C

Not Available

Not Available

NICEATM

79.5 °C

Not Available

Available

OPERA

121 °C

OPERA Model Report

Available

TEST

91.1 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

370 (5)

372

298 to 429

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

429 °C

Not Available

Not Available

NICEATM

298 °C

Not Available

Available

ACD/Labs

414 °C

Not Available

Not Available

OPERA

337 °C

OPERA Model Report

Available

TEST

372 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.85e-07 (4)

3.28e-07

1.68e-08 to 4.67e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.51e-07 mmHg

Not Available

Available

ACD/Labs

4.67e-07 mmHg

Not Available

Not Available

OPERA

1.68e-08 mmHg

OPERA Model Report

Available

TEST

2.05e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.11

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.53e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

145 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.77e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.81e-01 (1)

- - - -

days

Bioconcentration Factor

-

14.9 (3)

-

6.63

-

5.33 to 32.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

145 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.77e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.77e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.81e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.81e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14.9 (3)

6.63

5.33 to 32.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.63

Not Available

Available

OPERA

32.7

OPERA Model Report

Available

TEST

5.33

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzamide, 2-(allyloxy)-5-amino-N-butyl-
5-Amino-N-butyl-2-[(prop-2-en-1-yl)oxy]benzamide
Benzamide, 5-amino-N-butyl-2-(2-propen-1-yloxy)-
30509-59-2 Active CAS-RN
2-(Allyloxy)-5-amino-N-butylbenzamide
Benzamide, 5-amino-N-butyl-2-(2-propenyloxy)-
BRN 2942203
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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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