ChemSpider 2D Image | N-[2,5-Dioxo-1-(3-phenylpropyl)-4-(trifluoromethyl)-4-imidazolidinyl]-3-(4-methoxyphenyl)propanamide | C23H24F3N3O4

N-[2,5-Dioxo-1-(3-phenylpropyl)-4-(trifluoromethyl)-4-imidazolidinyl]-3-(4-methoxyphenyl)propanamide

  • Molecular FormulaC23H24F3N3O4
  • Average mass463.450 Da
  • Monoisotopic mass463.171906 Da
  • ChemSpider ID4188707

More details:

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

Benzenepropanamide, N-[2,5-dioxo-1-(3-phenylpropyl)-4-(trifluoromethyl)-4-imidazolidinyl]-4-methoxy- [ACD/Index Name]
benzenepropanamide, N-[4,5-dihydro-2-hydroxy-5-oxo-1-(3-phenylpropyl)-4-(trifluoromethyl)-1H-imidazol-4-yl]-4-methoxy-
N-[2,5-Dioxo-1-(3-phenylpropyl)-4-(trifluormethyl)-4-imidazolidinyl]-3-(4-methoxyphenyl)propanamid [German] [ACD/IUPAC Name]
N-[2,5-Dioxo-1-(3-phenylpropyl)-4-(trifluoromethyl)-4-imidazolidinyl]-3-(4-methoxyphenyl)propanamide [ACD/IUPAC Name]
N-[2,5-Dioxo-1-(3-phénylpropyl)-4-(trifluorométhyl)-4-imidazolidinyl]-3-(4-méthoxyphényl)propanamide [French] [ACD/IUPAC Name]
847268-72-8 [RN]
N-[2,5-dioxo-1-(3-phenylpropyl)-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide
N-[2-hydroxy-5-oxo-1-(3-phenylpropyl)-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-3-(4-methoxyphenyl)propanamide
N-[2-Hydroxy-5-oxo-1-(3-phenyl-propyl)-4-trifluoromethyl-4,5-dihydro-1H-imidazol-4-yl]-3-(4-methoxy-phenyl)-propionamide

    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: 1.577
    Molar Refractivity: 114.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 40.55
    ACD/KOC (pH 5.5): 236.73
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 5.82
    ACD/KOC (pH 7.4): 33.99
    Polar Surface Area: 88 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 52.3±5.0 dyne/cm
    Molar Volume: 344.2±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-016  (Modified Grain method)
    Subcooled liquid VP: 9.28E-013 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):  0.4612
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.283E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4020
   Biowin2 (Non-Linear Model)     :   0.0443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2099  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1138
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7739
 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):  1.24E-010 Pa (9.28E-013 mm Hg)
  Log Koa (Koawin est  ): 16.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+004 
       Octanol/air (Koa) model:  1.79E+004 
   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 =  43.6496 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.941 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    :  2.45E+005
      Log Koc:  5.389 

 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 = 2.387 (BCF = 244)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.675E+011  hours   (1.531E+010 days)
    Half-Life from Model Lake : 4.009E+012  hours   (1.67E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00926         5.88         1000       
   Water     4.44            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 7.19e+003 hr

    Click to predict properties on the Chemicalize site


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