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Aprofene
3563-01-7 | DTXSID8046294

Searched by CAS-RN: Found 1 result for '3563-01-7'.

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Intrinsic Properties

Molecular Formula: C21H27NO2

Average Mass: 325.452 g/mol

Monoisotopic Mass: 325.204179 g/mol

Structural Identifiers

IUPAC Name: 2-(Diethylamino)ethyl 2,2-diphenylpropanoate

SMILES: CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C1=CC=CC=C1

InChI String: InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3

InChIKey: DIDYGLSKVUKRRP-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/DTXSID8046294 (accessed July 23, 2018), Aprofene

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

-

4.31 (5)

-

4.78

-

3.00 to 5.28

-

Water Solubility

-

5.03e-04 (4)

-

3.42e-05

-

5.52e-06 to 1.94e-03

mol/L

Density

-

1.03 (2)

-

1.03

-

1.02 to 1.04

g/cm^3

Flash Point

-

155 (2)

-

155

-

133 to 178

°C

Melting Point

-

105 (4)

-

104

-

71.7 to 141

°C

Boiling Point

-

371 (5)

-

359

-

308 to 435

°C

Surface Tension

-

39.1 (2)

-

39.1

-

38.6 to 39.6

dyn/cm

Thermal Conductivity

-

149 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.96e-07 (4)

-

3.74e-07

-

5.17e-08 to 1.58e-06

mmHg

Viscosity

-

32.3 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.33 (1)

- - - - -

Henry's Law

-

8.50e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

97.7 (1)

- - - -

cm^3

Molar Volume

-

312 (1)

- - - -

cm^3

Polarizability

-

38.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.31 (5)

4.78

3.00 to 5.28

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.85

Not Available

Not Available

NICEATM

3.00

Not Available

Available

ACD/Labs Consensus

4.78

Not Available

Not Available

ACD/Labs

5.28

Not Available

Not Available

OPERA

3.63

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.03e-04 (4)

3.42e-05

5.52e-06 to 1.94e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.97e-05 mol/L

Not Available

Not Available

NICEATM

1.94e-03 mol/L

Not Available

Available

TEST

4.86e-05 mol/L

TEST Report

Not Available

OPERA

5.52e-06 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.03 (2)

1.03

1.02 to 1.04

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.04 g/cm^3

Not Available

Not Available

TEST

1.02 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

155 (2)

155

133 to 178

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

133 °C

Not Available

Not Available

TEST

178 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

105 (4)

104

71.7 to 141

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

141 °C

Not Available

Not Available

NICEATM

101 °C

Not Available

Available

TEST

71.7 °C

TEST Report

Not Available

OPERA

107 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

371 (5)

359

308 to 435

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

401 °C

Not Available

Not Available

NICEATM

308 °C

Not Available

Available

ACD/Labs

435 °C

Not Available

Not Available

TEST

359 °C

TEST Report

Not Available

OPERA

354 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.1 (2)

39.1

38.6 to 39.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.6 dyn/cm

Not Available

Not Available

TEST

39.6 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

149 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

149 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.96e-07 (4)

3.74e-07

5.17e-08 to 1.58e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.17e-08 mmHg

Not Available

Available

ACD/Labs

9.24e-08 mmHg

Not Available

Not Available

TEST

6.56e-07 mmHg

TEST Report

Not Available

OPERA

1.58e-06 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

32.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

32.3 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.33

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.50e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.50e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

97.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

97.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

312 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

312 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2130 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.73e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.96e-01 (1)

- - - -

days

Bioconcentration Factor

-

131 (3)

-

194

-

5.65 to 194

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2130 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.73e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-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

6.96e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.96e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

131 (3)

194

5.65 to 194

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.65

Not Available

Available

TEST

194

TEST Report

Not Available

OPERA

194

OPERA Model Report

Available

Found 15 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aprofene
2-(Diethylamino)ethyl 2,2-diphenylpropanoate
Benzeneacetic acid, alpha-methyl-alpha-phenyl-, 2-(diethylamino)ethyl ester
3563-01-7 Active CAS-RN
4-09-00-02535 Beilstein Registry Number
Aprophen
Aprophenum
BRN 2509326
alpha,alpha-Diphenylpropionic acid beta-diethylaminoethyl ester
alpha,alpha-Diphenylpropionic acid 2-diethylaminoethyl ester
2,2-Diphenylpropionic acid 2-diethylaminoethyl ester
alpha-Methyl-alpha-phenylbenzeneacetic acid 2-(diethylamino)ethyl ester
Aprofeno
Aprofenum
UNII-PL791XXJ7B FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

3682nd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.45e-07

2.89e-05

Ages 12-19

2.37e-07

1.70e-05

Ages 20-65

2.22e-07

2.22e-05

Ages 65+

2.20e-07

1.32e-05

BMI > 30

1.95e-07

1.62e-05

BMI < 30

2.73e-07

1.12e-05

Repro. Age Females

1.87e-07

1.54e-05

Females

1.82e-07

2.07e-05

Males

2.14e-07

2.21e-05

Total

1.89e-07

1.79e-05

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Executive Summary

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