ChemSpider 2D Image | 4-(2,4-Dichlorophenyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone | C16H12Cl2N2O

4-(2,4-Dichlorophenyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC16H12Cl2N2O
  • Average mass319.185 Da
  • Monoisotopic mass318.032654 Da
  • ChemSpider ID2924514

More details:






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

3(2H)-Pyridazinone, 4-(2,4-dichlorophenyl)-4,5-dihydro-6-phenyl- [ACD/Index Name]
4-(2,4-Dichlorophenyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
4-(2,4-Dichlorophényl)-6-phényl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-(2,4-Dichlorphenyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
344282-63-9 [RN]
4-(2,4-dichlorophenyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
4-(2,4-dichlorophenyl)-6-phenyl-4,5-dihydro-2H-pyridazin-3-one
MFCD00664442 [MDL number]

    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: 1.659
    Molar Refractivity: 84.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 722.79
    ACD/KOC (pH 5.5): 3873.31
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 722.79
    ACD/KOC (pH 7.4): 3873.31
    Polar Surface Area: 41 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 230.0±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) =  4.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  516.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  220.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.62E-011  (Modified Grain method)
        Subcooled liquid VP: 1.05E-008 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):  0.683
           log Kow used: 4.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.81851 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.27E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.301E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.85  (KowWin est)
      Log Kaw used:  -8.591  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.441
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4135
       Biowin2 (Non-Linear Model)     :   0.0400
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0278  (months      )
       Biowin4 (Primary Survey Model) :   2.9929  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1494
       Biowin6 (MITI Non-Linear Model):   0.0034
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7151
     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):  1.4E-006 Pa (1.05E-008 mm Hg)
      Log Koa (Koawin est  ): 13.441
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.14 
           Octanol/air (Koa) model:  6.78 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.987 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.2269 E-12 cm3/molecule-sec
          Half-Life =     0.621 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.451 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.614E+005
          Log Koc:  5.208 
    
     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 = 3.034 (BCF = 1083)
           log Kow used: 4.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.668E+007  hours   (6.951E+005 days)
        Half-Life from Model Lake :  1.82E+008  hours   (7.583E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              72.39  percent
        Total biodegradation:        0.64  percent
        Total sludge adsorption:    71.75  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       0.0262          14.9         1000       
       Water     7               1.44e+003    1000       
       Soil      77.6            2.88e+003    1000       
       Sediment  15.3            1.3e+004     0          
         Persistence Time: 3.16e+003 hr
    
    
    
    
                        

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