ChemSpider 2D Image | N-[(1Z)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-isobutylphenyl)propanimidoyl]benzamide | C30H36N2O3


  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID3072468

More details:

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

Benzamide, N-[(1Z)-1-[[2-(3,4-dimethoxyphenyl)ethyl]imino]-2-[4-(2-methylpropyl)phenyl]propyl]- [ACD/Index Name]
N-[(1Z)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-isobutylphenyl)propanimidoyl]benzamid [German] [ACD/IUPAC Name]
N-[(1Z)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-isobutylphenyl)propanimidoyl]benzamide [ACD/IUPAC Name]
N-[(1Z)-N-[2-(3,4-Diméthoxyphényl)éthyl]-2-(4-isobutylphényl)propanimidoyl]benzamide [French] [ACD/IUPAC Name]
401466-64-6 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.551
    Molar Refractivity: 142.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.15
    ACD/LogD (pH 5.5): 5.64
    ACD/BCF (pH 5.5): 11007.47
    ACD/KOC (pH 5.5): 26253.49
    ACD/LogD (pH 7.4): 5.69
    ACD/BCF (pH 7.4): 12452.96
    ACD/KOC (pH 7.4): 29701.07
    Polar Surface Area: 60 Å2
    Polarizability: 56.3±0.5 10-24cm3
    Surface Tension: 36.6±7.0 dyne/cm
    Molar Volume: 444.8±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) =  8.64
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  614.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  265.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.23E-014  (Modified Grain method)
        Subcooled liquid VP: 3.17E-011 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):  4.488e-005
           log Kow used: 8.64 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1603e-005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.41E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.002E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.64  (KowWin est)
      Log Kaw used:  -11.744  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.384
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2886
       Biowin2 (Non-Linear Model)     :   0.9991
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7817  (months      )
       Biowin4 (Primary Survey Model) :   3.3248  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1986
       Biowin6 (MITI Non-Linear Model):   0.0033
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1654
     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):  4.23E-009 Pa (3.17E-011 mm Hg)
      Log Koa (Koawin est  ): 20.384
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  710 
           Octanol/air (Koa) model:  5.94E+007 
       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 =  69.7088 E-12 cm3/molecule-sec
          Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.841 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    :  1.004E+007
          Log Koc:  7.002 
     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 = 2.565 (BCF = 366.9)
           log Kow used: 8.64 (estimated)
     Volatilization from Water:
        Henry LC:  4.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.886E+010  hours   (1.203E+009 days)
        Half-Life from Model Lake : 3.149E+011  hours   (1.312E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              94.03  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.25  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       0.00426         3.68         1000       
       Water     1.18            1.44e+003    1000       
       Soil      40.6            2.88e+003    1000       
       Sediment  58.2            1.3e+004     0          
         Persistence Time: 6.01e+003 hr

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