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Acetic acid, hydroxy-, compd. with 2-[2-(3-aminopropoxy)ethoxy]ethanol (1:1)
68141-01-5 | DTXSID4071180

Searched by CAS-RN: Found 1 result for '68141-01-5'.

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Intrinsic Properties

Molecular Formula: C9H21NO6

Average Mass: 239.268 g/mol

Monoisotopic Mass: 239.136887 g/mol

Structural Identifiers

IUPAC Name: Hydroxyacetic acid--2-[2-(3-aminopropoxy)ethoxy]ethan-1-ol (1/1)

SMILES: OCC(O)=O.NCCCOCCOCCO

InChI String: InChI=1S/C7H17NO3.C2H4O3/c8-2-1-4-10-6-7-11-5-3-9;3-1-2(4)5/h9H,1-8H2;3H,1H2,(H,4,5)

InChIKey: XOXPTNGUOULIGN-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/DTXSID4071180 (accessed May 21, 2018), Acetic acid, hydroxy-, compd. with 2-[2-(3-aminopropoxy)ethoxy]ethanol (1:1)

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

-

-1.30 (4)

-

-1.40

-

-1.98 to -0.435

-

Water Solubility

-

32.0 (3)

-

6.14

-

1.37 to 88.6

mol/L

Density

-

1.03 (2)

-

1.03

-

1.03

g/cm^3

Flash Point

-

117 (2)

-

117

-

116 to 117

°C

Melting Point

-

8.35 (3)

-

3.05

-

-0.197 to 22.2

°C

Boiling Point

-

258 (4)

-

264

-

235 to 270

°C

Surface Tension

-

35.6 (2)

-

35.6

-

31.9 to 39.4

dyn/cm

Thermal Conductivity

-

186 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

8.02e-04 (4)

-

6.46e-04

-

1.39e-04 to 1.78e-03

mmHg

Viscosity

-

9.86 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.85 (1)

- - - - -

Henry's Law

-

4.73e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

43.0 (1)

- - - -

cm^3

Molar Volume

-

158 (1)

- - - -

cm^3

Polarizability

-

17.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.30 (4)

-1.40

-1.98 to -0.435

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-1.98

Not Available

Available

ACD/Labs Consensus

-1.28

Not Available

Not Available

ACD/Labs

-1.51

Not Available

Not Available

OPERA

-0.435

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

32.0 (3)

6.14

1.37 to 88.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

88.6 mol/L

Not Available

Available

OPERA

6.14 mol/L

OPERA Model Report

Available

TEST

1.37 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.03 (2)

1.03

1.03

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.03 g/cm^3

Not Available

Not Available

TEST

1.03 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

117 (2)

117

116 to 117

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

117 °C

Not Available

Not Available

TEST

116 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

8.35 (3)

3.05

-0.197 to 22.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

22.2 °C

Not Available

Available

OPERA

3.05 °C

OPERA Model Report

Available

TEST

-0.197 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

258 (4)

264

235 to 270

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

266 °C

Not Available

Available

ACD/Labs

270 °C

Not Available

Not Available

OPERA

235 °C

OPERA Model Report

Available

TEST

263 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.6 (2)

35.6

31.9 to 39.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.4 dyn/cm

Not Available

Not Available

TEST

31.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

186 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

186 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.02e-04 (4)

6.46e-04

1.39e-04 to 1.78e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.69e-04 mmHg

Not Available

Available

ACD/Labs

9.22e-04 mmHg

Not Available

Not Available

OPERA

1.39e-04 mmHg

OPERA Model Report

Available

TEST

1.78e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

9.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.86 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.73e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.73e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

43.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

158 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

158 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

32.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.44 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.80e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.21 (3)

-

6.61e-01

-

4.89e-01 to 2.49

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

32.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

32.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.44 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.80e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.80e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.21 (3)

6.61e-01

4.89e-01 to 2.49

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.89e-01

Not Available

Available

OPERA

2.49

OPERA Model Report

Available

TEST

6.61e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acetic acid, hydroxy-, compd. with 2-[2-(3-aminopropoxy)ethoxy]ethanol (1:1)
Hydroxyacetic acid--2-[2-(3-aminopropoxy)ethoxy]ethan-1-ol (1/1)
Acetic acid, 2-hydroxy-, compd. with 2-[2-(3-aminopropoxy)ethoxy]ethanol (1:1)
68141-01-5 Active CAS-RN
2-(2-(3-Aminopropoxy)ethoxy)ethanol hydroxyacetic acid salt
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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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