ChemSpider 2D Image | N-[1-Benzyl-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-4-(2-methyl-2-propanyl)benzamide | C22H22F3N3O3

N-[1-Benzyl-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC22H22F3N3O3
  • Average mass433.424 Da
  • Monoisotopic mass433.161316 Da
  • ChemSpider ID2242361

More details:

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

Benzamide, 4-(1,1-dimethylethyl)-N-[2,5-dioxo-1-(phenylmethyl)-4-(trifluoromethyl)-4-imidazolidinyl]- [ACD/Index Name]
N-[1-Benzyl-2,5-dioxo-4-(trifluormethyl)-4-imidazolidinyl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[1-Benzyl-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[1-Benzyl-2,5-dioxo-4-(trifluorométhyl)-4-imidazolidinyl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
718601-80-0 [RN]
N-[1-benzyl-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-4-tert-butylbenzamide
N-[1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-tert-butylbenzamide
N-[1-benzyl-2-hydroxy-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-4-tert-butylbenzamide

    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: 1.582
    Molar Refractivity: 107.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 54.88
    ACD/KOC (pH 5.5): 282.64
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 8.93
    ACD/KOC (pH 7.4): 45.99
    Polar Surface Area: 79 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 50.9±5.0 dyne/cm
    Molar Volume: 322.5±5.0 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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-014  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  0.243
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -11.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0088
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2719  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2438
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2870
 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):  1.06E-009 Pa (7.97E-012 mm Hg)
  Log Koa (Koawin est  ): 15.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E+003 
       Octanol/air (Koa) model:  1.39E+003 
   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 =  13.0923 E-12 cm3/molecule-sec
      Half-Life =     0.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.804 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    :  8.85E+004
      Log Koc:  4.947 

 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 = 2.809 (BCF = 644.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.764E+009  hours   (3.235E+008 days)
    Half-Life from Model Lake :  8.47E+010  hours   (3.529E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0304          19.6         1000       
   Water     3.94            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  6.93            3.89e+004    0          
     Persistence Time: 7.49e+003 hr

    Click to predict properties on the Chemicalize site


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