ChemSpider 2D Image | N-[1-(4-Hydroxyphthalazin-1-yl)-2-{(2E)-2-[(6-methylpyridin-2-yl)methylene]hydrazino}-2-oxoethyl]benzamide | C24H20N6O3


  • Molecular FormulaC24H20N6O3
  • Average mass440.454 Da
  • Monoisotopic mass440.159698 Da
  • ChemSpider ID7915960
  • Double-bond stereo - Double-bond stereo

More details:

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

1-Phthalazineacetic acid, α-(benzoylamino)-3,4-dihydro-4-oxo-, 2-[(1E)-(6-methyl-2-pyridinyl)methylene]hydrazide [ACD/Index Name]
1-Phthalazineacetic acid, α-(benzoylamino)-4-hydroxy-, 2-[(1E)-(6-methyl-2-pyridinyl)methylene]hydrazide
N-[2-{(2E)-2-[(6-Methyl-2-pyridinyl)methylen]hydrazino}-2-oxo-1-(4-oxo-3,4-dihydro-1-phthalazinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
N-[2-{(2E)-2-[(6-Méthyl-2-pyridinyl)méthylène]hydrazino}-2-oxo-1-(4-oxo-3,4-dihydro-1-phtalazinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
N-[2-{(2E)-2-[(6-Methyl-2-pyridinyl)methylene]hydrazino}-2-oxo-1-(4-oxo-3,4-dihydro-1-phthalazinyl)ethyl]benzamide [ACD/IUPAC Name]
351210-95-2 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 123.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.39
    ACD/KOC (pH 5.5): 567.09
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.28
    ACD/KOC (pH 7.4): 565.80
    Polar Surface Area: 125 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 323.7±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) =  1.88
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  806.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.12E-020  (Modified Grain method)
        Subcooled liquid VP: 2.11E-016 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):  845.9
           log Kow used: 1.88 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1713.2 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.85E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.823E-023 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.88  (KowWin est)
      Log Kaw used:  -19.934  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.814
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7762
       Biowin2 (Non-Linear Model)     :   0.5457
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9046  (months      )
       Biowin4 (Primary Survey Model) :   3.3353  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4255
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5222
     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):  2.81E-014 Pa (2.11E-016 mm Hg)
      Log Koa (Koawin est  ): 21.814
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.07E+008 
           Octanol/air (Koa) model:  1.6E+009 
       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 =  33.8986 E-12 cm3/molecule-sec
          Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.786 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    :  6.436E+005
          Log Koc:  5.809 
     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 = 0.748 (BCF = 5.598)
           log Kow used: 1.88 (estimated)
     Volatilization from Water:
        Henry LC:  2.85E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.311E+018  hours   (1.796E+017 days)
        Half-Life from Model Lake : 4.703E+019  hours   (1.96E+018 days)
     Removal In Wastewater Treatment:
        Total removal:               2.15  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.05  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       2.92e-005       7.57         1000       
       Water     25.8            1.44e+003    1000       
       Soil      74.1            2.88e+003    1000       
       Sediment  0.0893          1.3e+004     0          
         Persistence Time: 1.78e+003 hr

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