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1-Butyl-3-(1-naphthoyl) indole
208987-48-8 | DTXSID20175042

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID20175042'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C23H21NO

Average Mass: 327.427 g/mol

Monoisotopic Mass: 327.162314 g/mol

Structural Identifiers

IUPAC Name: (1-Butyl-1H-indol-3-yl)(naphthalen-1-yl)methanone

SMILES: CCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12

InChI String: InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3

InChIKey: VCHHHSMPMLNVGS-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/DTXSID20175042 (accessed April 22, 2018), 1-Butyl-3-(1-naphthoyl) indole

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

-

5.56 (5)

-

5.90

-

3.48 to 6.41

-

Water Solubility

-

1.45e-06 (4)

-

9.12e-08

-

6.79e-09 to 5.62e-06

mol/L

Density

-

1.21 (1)

- - - -

g/cm^3

Flash Point

-

276 (2)

-

276

-

271 to 281

°C

Melting Point

-

149 (4)

-

150

-

95.7 to 201

°C

Boiling Point

-

452 (5)

-

475

-

348 to 525

°C

Vapor Pressure

-

5.61e-08 (4)

-

3.11e-09

-

4.19e-11 to 2.18e-07

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

2.27e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.56 (5)

5.90

3.48 to 6.41

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.41

Not Available

Not Available

NICEATM

3.48

Not Available

Available

ACD/Labs Consensus

5.90

Not Available

Not Available

ACD/Labs

6.33

Not Available

Not Available

OPERA

5.71

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.45e-06 (4)

9.12e-08

6.79e-09 to 5.62e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.79e-09 mol/L

Not Available

Not Available

NICEATM

8.96e-09 mol/L

Not Available

Available

OPERA

5.62e-06 mol/L

OPERA Model Report

Available

TEST

1.73e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

276 (2)

276

271 to 281

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

271 °C

Not Available

Not Available

TEST

281 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

149 (4)

150

95.7 to 201

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

201 °C

Not Available

Not Available

NICEATM

145 °C

Not Available

Available

OPERA

95.7 °C

OPERA Model Report

Available

TEST

155 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

452 (5)

475

348 to 525

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

484 °C

Not Available

Not Available

NICEATM

348 °C

Not Available

Available

ACD/Labs

525 °C

Not Available

Not Available

OPERA

428 °C

OPERA Model Report

Available

TEST

475 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.61e-08 (4)

3.11e-09

4.19e-11 to 2.18e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.18e-07 mmHg

Not Available

Available

ACD/Labs

4.19e-11 mmHg

Not Available

Not Available

OPERA

2.54e-09 mmHg

OPERA Model Report

Available

TEST

3.68e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.27e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.27e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

8390 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.84 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.10 (1)

- - - -

days

Bioconcentration Factor

-

241 (3)

-

170

-

3.70 to 550

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

8390 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8390 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.84 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.10 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

241 (3)

170

3.70 to 550

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.70

Not Available

Available

OPERA

550

OPERA Model Report

Available

TEST

170

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Butyl-3-(1-naphthoyl) indole
(1-Butyl-1H-indol-3-yl)(naphthalen-1-yl)methanone
Methanone, (1-butyl-1H-indol-3-yl)-1-naphthalenyl-
208987-48-8 Active CAS-RN
1-Butyl-3-(1-naphthoyl)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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