Success!

Failed to copy.

Acetylimidazole diethyl acetal
111456-84-9 | DTXSID10149656

Searched by CAS-RN: Found 1 result for '111456-84-9'.

Image not found
Intrinsic Properties

Molecular Formula: C9H16N2O2

Average Mass: 184.239 g/mol

Monoisotopic Mass: 184.121178 g/mol

Structural Identifiers

IUPAC Name: 1-(1,1-Diethoxyethyl)-1H-imidazole

SMILES: CCOC(C)(OCC)N1C=CN=C1

InChI String: InChI=1S/C9H16N2O2/c1-4-12-9(3,13-5-2)11-7-6-10-8-11/h6-8H,4-5H2,1-3H3

InChIKey: WHHNCTBBIVAUTJ-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10149656 (accessed July 19, 2018), Acetylimidazole diethyl acetal

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

-

1.55 (5)

-

1.25

-

1.23 to 2.19

-

Water Solubility

-

8.03e-02 (4)

-

9.77e-02

-

3.81e-03 to 1.22e-01

mol/L

Density

-

1.06 (2)

-

1.06

-

1.02 to 1.09

g/cm^3

Flash Point

-

127 (2)

-

127

-

120 to 135

°C

Melting Point

-

39.0 (4)

-

36.2

-

6.29 to 77.3

°C

Boiling Point

-

262 (5)

-

251

-

239 to 300

°C

Surface Tension

-

34.0 (2)

-

34.0

-

32.9 to 35.0

dyn/cm

Thermal Conductivity

-

132 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.96e-01 (4)

-

2.25e-02

-

1.26e-03 to 1.94

mmHg

Viscosity

-

7.41 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.66 (1)

- - - - -

Henry's Law

-

6.00e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.48 (1)

- - - - -

Molar Refractivity

-

51.2 (1)

- - - -

cm^3

Molar Volume

-

180 (1)

- - - -

cm^3

Polarizability

-

20.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.55 (5)

1.25

1.23 to 2.19

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.19

Not Available

Not Available

NICEATM

1.23

Not Available

Available

ACD/Labs Consensus

1.25

Not Available

Not Available

ACD/Labs

1.23

Not Available

Not Available

OPERA

1.84

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.03e-02 (4)

9.77e-02

3.81e-03 to 1.22e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.81e-03 mol/L

Not Available

Not Available

NICEATM

8.03e-02 mol/L

Not Available

Available

OPERA

1.15e-01 mol/L

OPERA Model Report

Available

TEST

1.22e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (2)

1.06

1.02 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.02 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

127 (2)

127

120 to 135

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

120 °C

Not Available

Not Available

TEST

135 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

39.0 (4)

36.2

6.29 to 77.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

77.3 °C

Not Available

Not Available

NICEATM

60.6 °C

Not Available

Available

TEST

6.29 °C

TEST Report

Not Available

OPERA

11.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

262 (5)

251

239 to 300

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

300 °C

Not Available

Not Available

NICEATM

248 °C

Not Available

Available

ACD/Labs

274 °C

Not Available

Not Available

TEST

251 °C

TEST Report

Not Available

OPERA

239 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.0 (2)

34.0

32.9 to 35.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.9 dyn/cm

Not Available

Not Available

TEST

35.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

132 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

132 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.96e-01 (4)

2.25e-02

1.26e-03 to 1.94

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.94 mmHg

Not Available

Available

ACD/Labs

9.09e-03 mmHg

Not Available

Not Available

TEST

1.26e-03 mmHg

TEST Report

Not Available

OPERA

3.59e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.41 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.66

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.00e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.00e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.48

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

51.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

180 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

180 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

117 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.32e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.29 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.83e-01 (1)

- - - -

days

Bioconcentration Factor

-

54.1 (3)

-

16.9

-

3.30 to 142

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

117 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

117 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.32e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.32e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.29 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.83e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.83e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

54.1 (3)

16.9

3.30 to 142

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

142

Not Available

Available

TEST

16.9

TEST Report

Not Available

OPERA

3.30

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acetylimidazole diethyl acetal
1-(1,1-Diethoxyethyl)-1H-imidazole
1H-Imidazole, 1-(1,1-diethoxyethyl)-
111456-84-9 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound