ChemSpider 2D Image | N-[4-(4-Methoxyphenyl)-6-methyl-5-oxo-2-phenyl-2,5-dihydro-3-pyridazinyl]-3-nitrobenzamide | C25H20N4O5

N-[4-(4-Methoxyphenyl)-6-methyl-5-oxo-2-phenyl-2,5-dihydro-3-pyridazinyl]-3-nitrobenzamide

  • Molecular FormulaC25H20N4O5
  • Average mass456.450 Da
  • Monoisotopic mass456.143372 Da
  • ChemSpider ID1530646

More details:

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

Benzamide, N-[2,5-dihydro-4-(4-methoxyphenyl)-6-methyl-5-oxo-2-phenyl-3-pyridazinyl]-3-nitro- [ACD/Index Name]
N-[4-(4-Methoxyphenyl)-6-methyl-5-oxo-2-phenyl-2,5-dihydro-3-pyridazinyl]-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(4-Methoxyphenyl)-6-methyl-5-oxo-2-phenyl-2,5-dihydro-3-pyridazinyl]-3-nitrobenzamide [ACD/IUPAC Name]
N-[4-(4-Méthoxyphényl)-6-méthyl-5-oxo-2-phényl-2,5-dihydro-3-pyridazinyl]-3-nitrobenzamide [French] [ACD/IUPAC Name]
879446-16-9 [RN]
N-[4-(4-methoxyphenyl)-6-methyl-5-oxo-2-phenyl(2-hydropyridazin-3-yl)](3-nitrophenyl)carboxamide
N-[4-(4-methoxyphenyl)-6-methyl-5-oxo-2-phenyl-2,5-dihydropyridazin-3-yl]-3-nitrobenzamide
N-[4-(4-methoxyphenyl)-6-methyl-5-oxo-2-phenylpyridazin-3-yl]-3-nitrobenzamide

    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: 1.650
    Molar Refractivity: 126.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.45
    ACD/KOC (pH 5.5): 1048.45
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.43
    ACD/KOC (pH 7.4): 1048.32
    Polar Surface Area: 117 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 345.4±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-016  (Modified Grain method)
    Subcooled liquid VP: 8.3E-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):  0.1482
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.429E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -13.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7022
   Biowin2 (Non-Linear Model)     :   0.5754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9081  (months      )
   Biowin4 (Primary Survey Model) :   3.3460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2862
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3413
 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):  1.11E-010 Pa (8.3E-013 mm Hg)
  Log Koa (Koawin est  ): 18.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+004 
       Octanol/air (Koa) model:  2.93E+005 
   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 =  75.3558 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.703 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    :  3.865E+004
      Log Koc:  4.587 

 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 = 2.520 (BCF = 331.3)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.035E+012  hours   (1.681E+011 days)
    Half-Life from Model Lake : 4.402E+013  hours   (1.834E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00315         2.7          1000       
   Water     8.45            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  3.92            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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