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Pethoxamid
106700-29-2 | DTXSID4057928

Searched by CAS-RN: Found 1 result for '106700-29-2'.

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Intrinsic Properties

Molecular Formula: C16H22ClNO2

Average Mass: 295.81 g/mol

Monoisotopic Mass: 295.133907 g/mol

Structural Identifiers

IUPAC Name: 2-Chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-en-1-yl)acetamide

SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1

InChI String: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3

InChIKey: CSWIKHNSBZVWNQ-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/DTXSID4057928 (accessed July 16, 2018), Pethoxamid

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.06 (5)

-

3.29

-

2.51 to 3.40

-

Water Solubility

-

1.79e-03 (4)

-

8.40e-04

-

5.58e-05 to 5.42e-03

mol/L

Density

-

1.09 (2)

-

1.09

-

1.09 to 1.10

g/cm^3

Flash Point

-

206 (2)

-

206

-

200 to 211

°C

Melting Point

-

63.8 (4)

-

48.0

-

21.1 to 138

°C

Boiling Point

-

363 (5)

-

377

-

296 to 426

°C

Surface Tension

-

38.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.21e-06 (4)

-

3.64e-07

-

6.08e-08 to 1.20e-05

mmHg

Viscosity

-

29.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.60 (1)

- - - - -

Henry's Law

-

2.66e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

83.4 (1)

- - - -

cm^3

Molar Volume

-

271 (1)

- - - -

cm^3

Polarizability

-

33.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.06 (5)

3.29

2.51 to 3.40

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.39

Not Available

Not Available

NICEATM

2.51

Not Available

Available

ACD/Labs Consensus

3.40

Not Available

Not Available

ACD/Labs

2.70

Not Available

Not Available

OPERA

3.29

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.79e-03 (4)

8.40e-04

5.58e-05 to 5.42e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.58e-05 mol/L

Not Available

Not Available

NICEATM

1.57e-03 mol/L

Not Available

Available

TEST

1.04e-04 mol/L

TEST Report

Not Available

OPERA

5.42e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.09 to 1.10

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.09 g/cm^3

Not Available

Not Available

TEST

1.10 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

206 (2)

206

200 to 211

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

211 °C

Not Available

Not Available

TEST

200 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

63.8 (4)

48.0

21.1 to 138

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

138 °C

Not Available

Not Available

NICEATM

62.3 °C

Not Available

Available

TEST

33.8 °C

TEST Report

Not Available

OPERA

21.1 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

363 (5)

377

296 to 426

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

399 °C

Not Available

Not Available

NICEATM

319 °C

Not Available

Available

ACD/Labs

426 °C

Not Available

Not Available

TEST

377 °C

TEST Report

Not Available

OPERA

296 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.21e-06 (4)

3.64e-07

6.08e-08 to 1.20e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.08e-08 mmHg

Not Available

Available

ACD/Labs

1.87e-07 mmHg

Not Available

Not Available

TEST

5.41e-07 mmHg

TEST Report

Not Available

OPERA

1.20e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

29.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

29.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.60

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.66e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.66e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

83.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

83.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

271 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

271 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

290 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.51e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.25 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.01e-01 (1)

- - - -

days

Bioconcentration Factor

-

52.2 (3)

-

64.1

-

24.3 to 68.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

290 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

290 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.51e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.51e-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

2.01e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.01e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

52.2 (3)

64.1

24.3 to 68.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

24.3

Not Available

Available

TEST

68.1

TEST Report

Not Available

OPERA

64.1

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pethoxamid
2-Chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-en-1-yl)acetamide
Acetamide, 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenyl-1-propen-1-yl)-
106700-29-2 Active CAS-RN
Acetamide, 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenyl-1-propen-1-yl)-
pethoxamide
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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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