Success!

Failed to copy.

N-Methylbenperidol
133066-70-3 | DTXSID30157935

Searched by CAS-RN: Found 1 result for '133066-70-3'.

Image not found
Intrinsic Properties

Molecular Formula: C23H26FN3O2

Average Mass: 395.478 g/mol

Monoisotopic Mass: 395.200905 g/mol

Structural Identifiers

IUPAC Name: 1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]piperidin-4-yl}-3-methyl-1,3-dihydro-2H-benzimidazol-2-one

SMILES: CN1C(=O)N(C2CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=CC=C12

InChI String: InChI=1S/C23H26FN3O2/c1-25-20-5-2-3-6-21(20)27(23(25)29)19-12-15-26(16-13-19)14-4-7-22(28)17-8-10-18(24)11-9-17/h2-3,5-6,8-11,19H,4,7,12-16H2,1H3

InChIKey: SJRJDHOLKUXKIB-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID30157935 (accessed July 22, 2018), N-Methylbenperidol

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

-

3.82 (5)

-

3.73

-

3.27 to 4.45

-

Water Solubility

-

7.89e-06 (4)

-

8.09e-06

-

3.33e-06 to 1.21e-05

mol/L

Density

-

1.26 (2)

-

1.26

-

1.23 to 1.29

g/cm^3

Flash Point

-

283 (2)

-

283

-

282 to 284

°C

Melting Point

-

171 (4)

-

170

-

124 to 218

°C

Boiling Point

-

436 (5)

-

440

-

331 to 542

°C

Surface Tension

-

48.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.73e-08 (4)

-

1.16e-08

-

8.23e-12 to 8.61e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

5.43e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

109 (1)

- - - -

cm^3

Molar Volume

-

323 (1)

- - - -

cm^3

Polarizability

-

43.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.82 (5)

3.73

3.27 to 4.45

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.98

Not Available

Not Available

NICEATM

3.27

Not Available

Available

ACD/Labs Consensus

3.73

Not Available

Not Available

ACD/Labs

3.67

Not Available

Not Available

OPERA

4.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.89e-06 (4)

8.09e-06

3.33e-06 to 1.21e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.33e-06 mol/L

Not Available

Not Available

NICEATM

1.06e-05 mol/L

Not Available

Available

OPERA

5.60e-06 mol/L

OPERA Model Report

Available

TEST

1.21e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.26 (2)

1.26

1.23 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.23 g/cm^3

Not Available

Not Available

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

283 (2)

283

282 to 284

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

282 °C

Not Available

Not Available

TEST

284 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

171 (4)

170

124 to 218

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

218 °C

Not Available

Not Available

NICEATM

171 °C

Not Available

Available

OPERA

124 °C

OPERA Model Report

Available

TEST

169 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

436 (5)

440

331 to 542

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

512 °C

Not Available

Not Available

NICEATM

331 °C

Not Available

Available

ACD/Labs

542 °C

Not Available

Not Available

OPERA

353 °C

OPERA Model Report

Available

TEST

440 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.73e-08 (4)

1.16e-08

8.23e-12 to 8.61e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.61e-08 mmHg

Not Available

Available

ACD/Labs

8.23e-12 mmHg

Not Available

Not Available

OPERA

2.14e-08 mmHg

OPERA Model Report

Available

TEST

1.74e-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

5.43e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.43e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

109 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

109 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

323 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

323 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1180 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.94e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.48 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.72 (1)

- - - -

days

Bioconcentration Factor

-

50100 (3)

-

11.9

-

10.4 to 150000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1180 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1180 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.94e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.94e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.48 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.72 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

50100 (3)

11.9

10.4 to 150000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

150000

Not Available

Available

TEST

11.9

TEST Report

Not Available

OPERA

10.4

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-Methylbenperidol
1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]piperidin-4-yl}-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro-3-methyl-
133066-70-3 Active CAS-RN
1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-4-piperidinyl)-1,3-dihydro-3-(methyl-11C)-2H-benzimidazol-2-one
N-(11C)Methyl-benperidol
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