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Acetamide, N-[3-[bis(2-hydroxyethyl)amino]-4-ethoxyphenyl]-
21615-29-2 | DTXSID8066717

Searched by CAS-RN: Found 1 result for '21615-29-2'.

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Intrinsic Properties

Molecular Formula: C14H22N2O4

Average Mass: 282.34 g/mol

Monoisotopic Mass: 282.157957 g/mol

Structural Identifiers

IUPAC Name: N-{3-[Bis(2-hydroxyethyl)amino]-4-ethoxyphenyl}acetamide

SMILES: CCOC1=C(C=C(NC(C)=O)C=C1)N(CCO)CCO

InChI String: InChI=1S/C14H22N2O4/c1-3-20-14-5-4-12(15-11(2)19)10-13(14)16(6-8-17)7-9-18/h4-5,10,17-18H,3,6-9H2,1-2H3,(H,15,19)

InChIKey: NYYMEJVPXASCKD-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/DTXSID8066717 (accessed July 22, 2018), Acetamide, N-[3-[bis(2-hydroxyethyl)amino]-4-ethoxyphenyl]-

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

-

3.70e-01 (5)

-

0.31

-

2.17e-01 to 7.70e-01

-

Water Solubility

-

9.59e-03 (4)

-

9.76e-03

-

1.47e-03 to 1.74e-02

mol/L

Density

-

1.20 (2)

-

1.20

-

1.17 to 1.23

g/cm^3

Flash Point

-

265 (2)

-

265

-

263 to 268

°C

Melting Point

-

145 (4)

-

130

-

116 to 206

°C

Boiling Point

-

405 (5)

-

393

-

311 to 519

°C

Surface Tension

-

54.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

198 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.77e-09 (4)

-

2.62e-10

-

2.26e-12 to 1.85e-08

mmHg

Viscosity

-

98.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.26 (1)

- - - - -

Henry's Law

-

1.30e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

78.5 (1)

- - - -

cm^3

Molar Volume

-

229 (1)

- - - -

cm^3

Polarizability

-

31.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.70e-01 (5)

0.31

2.17e-01 to 7.70e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.31

Not Available

Not Available

NICEATM

7.70e-01

Not Available

Available

ACD/Labs Consensus

0.33

Not Available

Not Available

ACD/Labs

2.17e-01

Not Available

Not Available

OPERA

2.24e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.59e-03 (4)

9.76e-03

1.47e-03 to 1.74e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.47e-03 mol/L

Not Available

Not Available

NICEATM

8.50e-03 mol/L

Not Available

Available

OPERA

1.74e-02 mol/L

OPERA Model Report

Available

TEST

1.10e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.20 (2)

1.20

1.17 to 1.23

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.23 g/cm^3

Not Available

Not Available

TEST

1.17 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

265 (2)

265

263 to 268

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

268 °C

Not Available

Not Available

TEST

263 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

145 (4)

130

116 to 206

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

206 °C

Not Available

Not Available

NICEATM

142 °C

Not Available

Available

OPERA

118 °C

OPERA Model Report

Available

TEST

116 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

405 (5)

393

311 to 519

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

486 °C

Not Available

Not Available

NICEATM

311 °C

Not Available

Available

ACD/Labs

519 °C

Not Available

Not Available

OPERA

318 °C

OPERA Model Report

Available

TEST

393 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.6 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

198 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

198 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.77e-09 (4)

2.62e-10

2.26e-12 to 1.85e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.26e-12 mmHg

Not Available

Available

ACD/Labs

1.38e-11 mmHg

Not Available

Not Available

OPERA

5.11e-10 mmHg

OPERA Model Report

Available

TEST

1.85e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

98.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

98.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.26

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.30e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.30e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

78.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

78.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

229 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

229 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

31.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

75.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.99e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.41e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.29 (3)

-

1.69

-

2.45e-01 to 1.93

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

75.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

75.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.99e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.99e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.41e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.41e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.29 (3)

1.69

2.45e-01 to 1.93

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.45e-01

Not Available

Available

OPERA

1.93

OPERA Model Report

Available

TEST

1.69

TEST Report

Not Available

Found 11 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acetamide, N-[3-[bis(2-hydroxyethyl)amino]-4-ethoxyphenyl]-
N-{3-[Bis(2-hydroxyethyl)amino]-4-ethoxyphenyl}acetamide
21615-29-2 Active CAS-RN
3-13-00-01342 Beilstein Registry Number
2,2'-((5-Acetamido-2-ethoxyphenyl)imino)diethanol
Acetanilide, 3-(bis(2-hydroxyethyl)amino)-4-ethoxy-
3'-(Bis(2-hydroxyethyl)amino)-p-acetophenetidide
BRN 3369841
EINECS 244-474-9
2-Bis-hydroxyethylamino-4-acetaminofenetol
3-(2,2-Dihydroxydiethylamino)-4-ethoxyanilid kyseliny octove
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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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