ChemSpider 2D Image | 1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinyl}-3-methyl-1,3-dihydro-2H-benzimidazol-2-one | C23H26FN3O2

1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinyl}-3-methyl-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC23H26FN3O2
  • Average mass395.470 Da
  • Monoisotopic mass395.200897 Da
  • ChemSpider ID116284

More details:

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

1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinyl}-3-methyl-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-{1-[4-(4-Fluorophényl)-4-oxobutyl]-4-pipéridinyl}-3-méthyl-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-{1-[4-(4-Fluorphenyl)-4-oxobutyl]-4-piperidinyl}-3-methyl-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro-3-methyl- [ACD/Index Name]
1-(1-(4-(4-Fluorophenyl)-4-oxobutyl)-4-piperidinyl)-1,3-dihydro-3-(methyl-11C)-2H-benzimidazol-2-one
133066-70-3 [RN]
2H-Benzimidazol-2-one, 1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-4-piperidinyl)-1,3-dihydro-3-(methyl-11C)-
2H-BENZO[D]IMIDAZOL-2-ONE,1-[1-[4-(4-FLUOROPHENYL)-4-OXOBUTYL]-PIPERIDIN-4-YL]-1,3-DIHYDRO-3-METHYL-1-[3-(4'-FLUOROBENZOYL)PROPYL]-4-(2-KETO-3-METHYL-1-BENZO[D]IMIDAZOLINYL)PIPERIDINE)
N-(11C)Methyl-benperidol
N-Methylbenperidol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 542.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.26
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 47.40
ACD/KOC (pH 7.4): 299.72
Polar Surface Area: 44 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 322.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-008 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):  1.315
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.749E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -11.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4492
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1084
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8363
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 15.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  1.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5332 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.324E+004
      Log Koc:  4.522 

 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 = 1.521 (BCF = 33.2)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.92E+010  hours   (1.633E+009 days)
    Half-Life from Model Lake : 4.277E+011  hours   (1.782E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       4.67e-006       2.01         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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