ChemSpider 2D Image | 1-(2-Fluoroethyl)-3-{1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one | C24H27F2N3O2

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

  • Molecular FormulaC24H27F2N3O2
  • Average mass427.487 Da
  • Monoisotopic mass427.207123 Da
  • ChemSpider ID171019

More details:






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

1-(2-Fluorethyl)-3-{1-[4-(4-fluorphenyl)-4-oxobutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-(2-Fluoroethyl)-3-{1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-(2-Fluoroéthyl)-3-{1-[4-(4-fluorophényl)-4-oxobutyl]-4-pipéridinyl}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1-(2-fluoroethyl)-3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro- [ACD/Index Name]
146436-64-8 [RN]
2H-Benzimidazol-2-one,1-(2-fluoroethyl)-3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1,3-dihydro-
3N-(2/'-fluoroethyl)benperidol
3N-(2'-Fluoroethyl)benperidol
F-FEB

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.4±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 7.71
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 63.32
ACD/KOC (pH 7.4): 368.75
Polar Surface Area: 44 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 345.5±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-011  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  0.3556
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.656E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4644
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5702  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0878
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7048
 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):  8.75E-007 Pa (6.56E-009 mm Hg)
  Log Koa (Koawin est  ): 15.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43 
       Octanol/air (Koa) model:  1.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4195 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.185E+005
      Log Koc:  5.074 

 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 = 1.854 (BCF = 71.39)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+010  hours   (6.434E+008 days)
    Half-Life from Model Lake : 1.684E+011  hours   (7.018E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       2.53e-005       1.98         1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.48            3.89e+004    0          
     Persistence Time: 8.47e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement