ChemSpider 2D Image | N-(1-benzyl-2-methyl-1,3-benzodiazol-5-yl)-4-(4-methylphenyl)phthalazin-1-amine | C30H25N5


  • Molecular FormulaC30H25N5
  • Average mass455.553 Da
  • Monoisotopic mass455.210999 Da
  • ChemSpider ID1471041

More details:

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

1-Phthalazinamine, 4-(4-methylphenyl)-N-[2-methyl-1-(phenylmethyl)-1H-benzimidazol-5-yl]- [ACD/Index Name]
N-(1-Benzyl-2-méthyl-1H-benzimidazol-5-yl)-4-(4-méthylphényl)-1-phtalazinamine [French] [ACD/IUPAC Name]
N-(1-Benzyl-2-methyl-1H-benzimidazol-5-yl)-4-(4-methylphenyl)-1-phthalazinamin [German] [ACD/IUPAC Name]
N-(1-Benzyl-2-methyl-1H-benzimidazol-5-yl)-4-(4-methylphenyl)-1-phthalazinamine [ACD/IUPAC Name]
376614-72-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 731.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.8±3.0 kJ/mol
    Flash Point: 396.2±32.9 °C
    Index of Refraction: 1.685
    Molar Refractivity: 141.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.53
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 4671.83
    ACD/KOC (pH 5.5): 8157.67
    ACD/LogD (pH 7.4): 6.28
    ACD/BCF (pH 7.4): 34449.38
    ACD/KOC (pH 7.4): 60153.40
    Polar Surface Area: 56 Å2
    Polarizability: 56.0±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 371.8±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) =  7.63
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  737.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  323.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.05E-018  (Modified Grain method)
        Subcooled liquid VP: 1.65E-014 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):  3.274e-005
           log Kow used: 7.63 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0012366 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.99E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.291E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.63  (KowWin est)
      Log Kaw used:  -13.611  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.241
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5343
       Biowin2 (Non-Linear Model)     :   0.0821
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9298  (months      )
       Biowin4 (Primary Survey Model) :   2.9499  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6421
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5013
     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):  2.2E-012 Pa (1.65E-014 mm Hg)
      Log Koa (Koawin est  ): 21.241
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.36E+006 
           Octanol/air (Koa) model:  4.28E+008 
       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 = 210.2035 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.611 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    :  6.514E+007
          Log Koc:  7.814 
     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 = 3.952 (BCF = 8950)
           log Kow used: 7.63 (estimated)
     Volatilization from Water:
        Henry LC:  5.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.086E+012  hours   (8.693E+010 days)
        Half-Life from Model Lake : 2.276E+013  hours   (9.483E+011 days)
     Removal In Wastewater Treatment:
        Total removal:              93.99  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.21  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       0.0109          1.22         1000       
       Water     1.41            1.44e+003    1000       
       Soil      31.3            2.88e+003    1000       
       Sediment  67.3            1.3e+004     0          
         Persistence Time: 4.79e+003 hr

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