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Ketone, 2-indolyl methoxymethyl-
34559-71-2 | DTXSID60188095

Searched by CAS-RN: Found 1 result for '34559-71-2'.

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Intrinsic Properties

Molecular Formula: C11H11NO2

Average Mass: 189.214 g/mol

Monoisotopic Mass: 189.078979 g/mol

Structural Identifiers

IUPAC Name: 1-(1H-Indol-2-yl)-2-methoxyethan-1-one

SMILES: COCC(=O)C1=CC2=CC=CC=C2N1

InChI String: InChI=1S/C11H11NO2/c1-14-7-11(13)10-6-8-4-2-3-5-9(8)12-10/h2-6,12H,7H2,1H3

InChIKey: ZGDVYWIKWGTMSK-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/DTXSID60188095 (accessed May 21, 2018), Ketone, 2-indolyl methoxymethyl-

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

-

1.28 (5)

-

1.25

-

9.52e-01 to 1.76

-

Water Solubility

-

2.02e-02 (4)

-

2.02e-02

-

1.35e-03 to 3.89e-02

mol/L

Density

-

1.22 (1)

- - - -

g/cm^3

Flash Point

-

179 (2)

-

179

-

179 to 180

°C

Melting Point

-

126 (4)

-

128

-

109 to 138

°C

Boiling Point

-

339 (5)

-

339

-

314 to 372

°C

Vapor Pressure

-

3.78e-04 (4)

-

1.04e-05

-

7.68e-07 to 1.49e-03

mmHg

Viscosity

-

16.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.18 (1)

- - - - -

Henry's Law

-

1.24e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.28 (5)

1.25

9.52e-01 to 1.76

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.97

Not Available

Not Available

NICEATM

1.25

Not Available

Available

ACD/Labs Consensus

1.76

Not Available

Not Available

ACD/Labs

9.52e-01

Not Available

Not Available

OPERA

1.47

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.02e-02 (4)

2.02e-02

1.35e-03 to 3.89e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.89e-02 mol/L

Not Available

Not Available

NICEATM

6.22e-03 mol/L

Not Available

Available

OPERA

3.42e-02 mol/L

OPERA Model Report

Available

TEST

1.35e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.22 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

179 (2)

179

179 to 180

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

179 °C

Not Available

Not Available

TEST

180 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

126 (4)

128

109 to 138

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

109 °C

Not Available

Not Available

NICEATM

138 °C

Not Available

Available

OPERA

124 °C

OPERA Model Report

Available

TEST

133 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

339 (5)

339

314 to 372

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

339 °C

Not Available

Not Available

NICEATM

317 °C

Not Available

Available

ACD/Labs

372 °C

Not Available

Not Available

OPERA

314 °C

OPERA Model Report

Available

TEST

355 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.78e-04 (4)

1.04e-05

7.68e-07 to 1.49e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.49e-03 mmHg

Not Available

Available

ACD/Labs

9.93e-06 mmHg

Not Available

Not Available

OPERA

7.68e-07 mmHg

OPERA Model Report

Available

TEST

1.08e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

16.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

16.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.18

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.24e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.24e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

161 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.91e-02 (1)

- - - -

days

Bioconcentration Factor

-

4.04 (3)

-

4.99

-

2.12 to 5.00

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

161 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

161 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.91e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.91e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.04 (3)

4.99

2.12 to 5.00

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.12

Not Available

Available

OPERA

5.00

OPERA Model Report

Available

TEST

4.99

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ketone, 2-indolyl methoxymethyl-
1-(1H-Indol-2-yl)-2-methoxyethan-1-one
Ethanone, 1-(1H-indol-2-yl)-2-methoxy-
34559-71-2 Active CAS-RN
2-Indolyl methoxymethyl ketone
2-(Methoxyacetyl)indole
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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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