ChemSpider 2D Image | N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phenoxyphenyl)-1-propen-2-yl]-4-methylbenzamide | C29H28N4O3


  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID2165861
  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-1-[[[3-(1H-imidazol-1-yl)propyl]amino]carbonyl]-2-(3-phenoxyphenyl)ethenyl]-4-methyl- [ACD/Index Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phenoxyphenyl)-1-propen-2-yl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phenoxyphenyl)-1-propen-2-yl]-4-methylbenzamide [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-(3-phénoxyphényl)-1-propén-2-yl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
373613-82-2 [RN]

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

BIM-0002950.P001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 812.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 118.1±3.0 kJ/mol
    Flash Point: 445.0±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 142.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 18.33
    ACD/KOC (pH 5.5): 106.30
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 390.98
    ACD/KOC (pH 7.4): 2267.47
    Polar Surface Area: 85 Å2
    Polarizability: 56.3±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 409.9±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) =  5.82
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  773.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  340.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.45E-019  (Modified Grain method)
        Subcooled liquid VP: 1.72E-015 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):  0.01012
           log Kow used: 5.82 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.63251 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.17E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.780E-017 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.82  (KowWin est)
      Log Kaw used:  -14.320  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.140
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2537
       Biowin2 (Non-Linear Model)     :   0.9980
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9178  (months      )
       Biowin4 (Primary Survey Model) :   3.5787  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0583
       Biowin6 (MITI Non-Linear Model):   0.0090
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7977
     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):  2.29E-013 Pa (1.72E-015 mm Hg)
      Log Koa (Koawin est  ): 20.140
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.31E+007 
           Octanol/air (Koa) model:  3.39E+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 =  86.8436 E-12 cm3/molecule-sec
          Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.478 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       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    :  1.243E+006
          Log Koc:  6.095 
     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 = 3.785 (BCF = 6095)
           log Kow used: 5.82 (estimated)
     Volatilization from Water:
        Henry LC:  1.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.097E+013  hours   (4.571E+011 days)
        Half-Life from Model Lake : 1.197E+014  hours   (4.986E+012 days)
     Removal In Wastewater Treatment:
        Total removal:              91.21  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.45  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       0.0268          2.41         1000       
       Water     3.58            1.44e+003    1000       
       Soil      42.4            2.88e+003    1000       
       Sediment  54              1.3e+004     0          
         Persistence Time: 3.64e+003 hr

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