ChemSpider 2D Image | N-[1-Benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]pentanamide | C22H22F3N3O2

N-[1-Benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]pentanamide

  • Molecular FormulaC22H22F3N3O2
  • Average mass417.424 Da
  • Monoisotopic mass417.166412 Da
  • ChemSpider ID17483410

More details:

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

N-[1-Benzyl-5-oxo-2-phenyl-4-(trifluormethyl)-4,5-dihydro-1H-imidazol-4-yl]pentanamid [German] [ACD/IUPAC Name]
N-[1-Benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]pentanamide [ACD/IUPAC Name]
N-[1-Benzyl-5-oxo-2-phényl-4-(trifluorométhyl)-4,5-dihydro-1H-imidazol-4-yl]pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[4,5-dihydro-5-oxo-2-phenyl-1-(phenylmethyl)-4-(trifluoromethyl)-1H-imidazol-4-yl]- [ACD/Index Name]
903860-57-1 [RN]
N-[1-benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]pentanamide
N-[5-oxo-2-phenyl-1-benzyl-4-(trifluoromethyl)-2-imidazolin-4-yl]pentanamide
Pentanoic acid (1-benzyl-5-oxo-2-phenyl-4-trifluoromethyl-4,5-dihydro-1H-imidazol-4-yl)-amide

    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: 1.563
    Molar Refractivity: 108.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 720.59
    ACD/KOC (pH 5.5): 3864.86
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 720.42
    ACD/KOC (pH 7.4): 3863.96
    Polar Surface Area: 62 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 334.3±7.0 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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-012  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  0.19
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088671 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.210E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -7.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6294
   Biowin2 (Non-Linear Model)     :   0.6255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7856  (months      )
   Biowin4 (Primary Survey Model) :   3.5074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0184
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4785
 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):  8.56E-008 Pa (6.42E-010 mm Hg)
  Log Koa (Koawin est  ): 12.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35 
       Octanol/air (Koa) model:  0.604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6283 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.668E+006
      Log Koc:  6.222 

 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 = 2.996 (BCF = 990.1)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+006  hours   (7.949E+004 days)
    Half-Life from Model Lake : 2.081E+007  hours   (8.672E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.145           13.1         1000       
   Water     8.74            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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