ChemSpider 2D Image | 5-Chloro-1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one | C22H23ClFN3O2

5-Chloro-1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC22H23ClFN3O2
  • Average mass415.888 Da
  • Monoisotopic mass415.146271 Da
  • ChemSpider ID166473

More details:

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

2H-Benzimidazol-2-one, 5-chloro-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro- [ACD/Index Name]
5-Chlor-1-{1-[4-(4-fluorphenyl)-4-oxobutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-Chloro-1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-Chloro-1-{1-[4-(4-fluorophényl)-4-oxobutyl]-4-pipéridinyl}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 5-chloro-1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-4-piperidinyl)-1,3-dihydro-
2H-BENZIMIDAZOL-2-ONE,5-CHLORO-1-[1-[4-(4-FLUOROPHENYL)-4-OXOBUTYL]-4-PIPERIDINYL]-1,3-DIHYDRO-
5-chloro-1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}-1,3-dihydro-2h-benzimidazol-2-one
64497-90-1 [RN]
6-Chloro-3-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one
73173-12-3 [RN]

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

R 29800 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 5.40
ACD/KOC (pH 5.5): 20.50
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 249.70
ACD/KOC (pH 7.4): 948.16
Polar Surface Area: 53 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 319.4±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.87E-009 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):  2.695
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.032 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -13.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5703
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1827
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6102
 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):  2.49E-007 Pa (1.87E-009 mm Hg)
  Log Koa (Koawin est  ): 17.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  4.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9190 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.7E+004
      Log Koc:  4.940 

 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 = 1.126 (BCF = 13.36)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.159E+012  hours   (1.316E+011 days)
    Half-Life from Model Lake : 3.446E+013  hours   (1.436E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       5.05e-007       1.41         1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.477           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement