ChemSpider 2D Image | pimozide | C28H29F2N3O

pimozide

  • Molecular FormulaC28H29F2N3O
  • Average mass461.546 Da
  • Monoisotopic mass461.227875 Da
  • ChemSpider ID15520

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[1-[4,4-bis(p-fluorophenyl)butyl]-4-piperidyl]-2-benzimidazolinone
1-[4,4-Di-(4-fluorophenyl)butyl]-4-(2-oxo-1-benzimidazolinyl)piperidine
1-{1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-{1-[4,4-Bis(4-fluorophényl)butyl]-4-pipéridinyl}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-{1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidinyl}-1H-benzimidazol-2-ol [ACD/IUPAC Name]
1-{1-[4,4-Bis(4-fluorophényl)butyl]-4-pipéridinyl}-1H-benzimidazol-2-ol [French] [ACD/IUPAC Name]
1-{1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
1-{1-[4,4-Bis(4-fluorphenyl)butyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-{1-[4,4-Bis(4-fluorphenyl)butyl]-4-piperidinyl}-1H-benzimidazol-2-ol [German] [ACD/IUPAC Name]
1H-Benzimidazol-2-ol, 1-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0729089 [DBID]
C07566 [DBID]
D00560 [DBID]
DivK1c_000386 [DBID]
EU-0100946 [DBID]
KBio1_000386 [DBID]
KBio2_000925 [DBID]
KBio2_003493 [DBID]
KBio2_006061 [DBID]
KBio3_002441 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N05AG02 Wikidata Q144085
    • Target Organs:

      Dopamine Receptor antagonist;Possium Channel inhibitor TargetMol T2546
    • Chemical Class:

      A member of the class of benzimidazoles that is 1,3-dihydro-2<element>H</element>-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substitute d on the nitrogen by a 4,4-bis(<ital>p</ital>-fluorophenyl)butyl group. ChEBI CHEBI:8212
    • Compound Source:

      synthetic Microsource [01501134]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 937
      D(2)dopamine receptor;Possium channel TargetMol T2546
      D2-like antagonist Tocris Bioscience 0937, 937
      Dopamine D2-receptor antagonist and antipsychotic which binds with very high affinity to the cloned rat 5-HT7 receptor (Ki = 0.5 nM). Tocris Bioscience 0937, 937
      Dopamine Receptors Tocris Bioscience 937
      Neuroscience;Membrane Transporter/Ion Channel TargetMol T2546
      Non-selective Dopamine Tocris Bioscience 937
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 128.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 37.38
ACD/KOC (pH 5.5): 70.57
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 1153.98
ACD/KOC (pH 7.4): 2178.59
Polar Surface Area: 36 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 376.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.23
    Log Kow (Exper. database match) =  6.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-012  (Modified Grain method)
    MP  (exp database):  214-218 deg C
    Subcooled liquid VP: 1.86E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.005247
       log Kow used: 6.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00055111 mg/L
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (exp database)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2428
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0357  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3826
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8279
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.48E-008 Pa (1.86E-010 mm Hg)
  Log Koa (Koawin est  ): 17.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  121 
       Octanol/air (Koa) model:  1.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3175 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.752E+007
      Log Koc:  7.243 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.151 (BCF = 1.416e+004)
       log Kow used: 6.30 (expkow database)

 Volatilization from Water:
    Henry LC:  1.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+010  hours   (4.765E+008 days)
    Half-Life from Model Lake : 1.247E+011  hours   (5.198E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000295        1.75         1000       
   Water     0.933           4.32e+003    1000       
   Soil      56.6            8.64e+003    1000       
   Sediment  42.5            3.89e+004    0          
     Persistence Time: 1.36e+004 hr




                    

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