Success!

Failed to copy.

1,3-Indandione, 2-(4-(4-(p-methoxyphenyl)-1-piperazinyl)butyl)-2-phenyl-
51099-47-9 | DTXSID00199100

Searched by CAS-RN: Found 1 result for '51099-47-9'.

Image not found
Intrinsic Properties

Molecular Formula: C30H32N2O3

Average Mass: 468.597 g/mol

Monoisotopic Mass: 468.241293 g/mol

Structural Identifiers

IUPAC Name: 2-{4-[4-(4-Methoxyphenyl)piperazin-1-yl]butyl}-2-phenyl-1H-indene-1,3(2H)-dione

SMILES: COC1=CC=C(C=C1)N1CCN(CCCCC2(C(=O)C3=CC=CC=C3C2=O)C2=CC=CC=C2)CC1

InChI String: InChI=1S/C30H32N2O3/c1-35-25-15-13-24(14-16-25)32-21-19-31(20-22-32)18-8-7-17-30(23-9-3-2-4-10-23)28(33)26-11-5-6-12-27(26)29(30)34/h2-6,9-16H,7-8,17-22H2,1H3

InChIKey: XCDADLQEWQSYEU-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID00199100 (accessed July 22, 2018), 1,3-Indandione, 2-(4-(4-(p-methoxyphenyl)-1-piperazinyl)butyl)-2-phenyl-

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

-

5.01 (5)

-

5.56

-

3.04 to 5.75

-

Water Solubility

-

2.58e-05 (4)

-

7.35e-06

-

3.06e-07 to 8.83e-05

mol/L

Density

-

1.22 (1)

- - - -

g/cm^3

Flash Point

-

327 (2)

-

327

-

308 to 346

°C

Melting Point

-

184 (4)

-

171

-

132 to 261

°C

Boiling Point

-

512 (5)

-

533

-

338 to 648

°C

Vapor Pressure

-

1.81e-09 (4)

-

8.61e-11

-

1.10e-16 to 7.08e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

3.96e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.01 (5)

5.56

3.04 to 5.75

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.75

Not Available

Not Available

NICEATM

3.04

Not Available

Available

ACD/Labs Consensus

4.95

Not Available

Not Available

ACD/Labs

5.75

Not Available

Not Available

OPERA

5.56

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.58e-05 (4)

7.35e-06

3.06e-07 to 8.83e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.06e-07 mol/L

Not Available

Not Available

NICEATM

8.83e-05 mol/L

Not Available

Available

OPERA

6.15e-07 mol/L

OPERA Model Report

Available

TEST

1.41e-05 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

327 (2)

327

308 to 346

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

346 °C

Not Available

Not Available

TEST

308 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

184 (4)

171

132 to 261

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

261 °C

Not Available

Not Available

NICEATM

132 °C

Not Available

Available

OPERA

181 °C

OPERA Model Report

Available

TEST

160 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

512 (5)

533

338 to 648

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

603 °C

Not Available

Not Available

NICEATM

338 °C

Not Available

Available

ACD/Labs

648 °C

Not Available

Not Available

OPERA

438 °C

OPERA Model Report

Available

TEST

533 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.81e-09 (4)

8.61e-11

1.10e-16 to 7.08e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.03e-11 mmHg

Not Available

Available

ACD/Labs

1.10e-16 mmHg

Not Available

Not Available

OPERA

7.08e-09 mmHg

OPERA Model Report

Available

TEST

1.22e-10 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

3.96e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.96e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

57000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.95e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.97 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.56 (1)

- - - -

days

Bioconcentration Factor

-

1630 (3)

-

186

-

25.9 to 4690

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

57000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

57000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.95e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.95e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.97 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.97 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.56 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1630 (3)

186

25.9 to 4690

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4690

Not Available

Available

OPERA

186

OPERA Model Report

Available

TEST

25.9

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Indandione, 2-(4-(4-(p-methoxyphenyl)-1-piperazinyl)butyl)-2-phenyl-
2-{4-[4-(4-Methoxyphenyl)piperazin-1-yl]butyl}-2-phenyl-1H-indene-1,3(2H)-dione
1H-Indene-1,3(2H)-dione, 2-[4-[4-(4-methoxyphenyl)-1-piperazinyl]butyl]-2-phenyl-
51099-47-9 Active CAS-RN
BRN 0865081
2-(4-(4-(p-Methoxyphenyl)-1-piperazinyl)butyl)-2-phenyl-1,3-indandione
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