ChemSpider 2D Image | 1-[1-[4-(4-Fluorophenyl)-4-hydroxybutyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one | C22H26FN3O2

1-[1-[4-(4-Fluorophenyl)-4-hydroxybutyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC22H26FN3O2
  • Average mass383.459 Da
  • Monoisotopic mass383.200897 Da
  • ChemSpider ID168104

More details:

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

1-[1-[4-(4-Fluorophenyl)-4-hydroxybutyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one
1-{1-[4-(4-Fluorophenyl)-4-hydroxybutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-{1-[4-(4-Fluorophényl)-4-hydroxybutyl]-4-pipéridinyl}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-{1-[4-(4-Fluorphenyl)-4-hydroxybutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-piperidinyl]-1,3-dihydro- [ACD/Index Name]
34104-74-0 [RN]
1-(1-(4-(4-Fluorophenyl)-4-hydroxybutyl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one
1-{1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-yl}-1,3-dihydro-2h-benzimidazol-2-one
2H-Benzimidazol-2-one, 1-(1-(4-(4-fluorophenyl)-4-hydroxybutyl)-4-piperidinyl)-1,3-dihydro-
Tvx Q 5402
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.06
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 15.13
ACD/KOC (pH 7.4): 101.55
Polar Surface Area: 56 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 307.0±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-014  (Modified Grain method)
    Subcooled liquid VP: 8.99E-012 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):  5.15
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.124E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -14.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2915
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8500  (months      )
   Biowin4 (Primary Survey Model) :   3.1494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0394
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1990
 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):  1.2E-009 Pa (8.99E-012 mm Hg)
  Log Koa (Koawin est  ): 18.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+003 
       Octanol/air (Koa) model:  3.3E+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 = 149.4839 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 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    :  1.403E+004
      Log Koc:  4.147 

 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 = 1.243 (BCF = 17.51)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.691E+013  hours   (1.121E+012 days)
    Half-Life from Model Lake : 2.936E+014  hours   (1.223E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       3.16e-005       1.72         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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