ChemSpider 2D Image | 2,4-Dichloro-N-[6-methyl-4-(4-methylphenyl)-5-oxo-2-phenyl-2,5-dihydro-3-pyridazinyl]benzamide | C25H19Cl2N3O2

2,4-Dichloro-N-[6-methyl-4-(4-methylphenyl)-5-oxo-2-phenyl-2,5-dihydro-3-pyridazinyl]benzamide

  • Molecular FormulaC25H19Cl2N3O2
  • Average mass464.343 Da
  • Monoisotopic mass463.085419 Da
  • ChemSpider ID1427008

More details:

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

2,4-Dichlor-N-[6-methyl-4-(4-methylphenyl)-5-oxo-2-phenyl-2,5-dihydro-3-pyridazinyl]benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[6-methyl-4-(4-methylphenyl)-5-oxo-2-phenyl-2,5-dihydro-3-pyridazinyl]benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-[6-méthyl-4-(4-méthylphényl)-5-oxo-2-phényl-2,5-dihydro-3-pyridazinyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[2,5-dihydro-6-methyl-4-(4-methylphenyl)-5-oxo-2-phenyl-3-pyridazinyl]- [ACD/Index Name]
(2,4-dichlorophenyl)-N-[6-methyl-4-(4-methylphenyl)-5-oxo-2-phenyl(2-hydropyridazin-3-yl)]carboxamide
2,4-dichloro-N-[6-methyl-4-(4-methylphenyl)-5-oxo-2-phenyl-2,5-dihydropyridazin-3-yl]benzamide
2,4-dichloro-N-[6-methyl-4-(4-methylphenyl)-5-oxo-2-phenylpyridazin-3-yl]benzamide
879771-45-6 [RN]

    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: 1.648
    Molar Refractivity: 128.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1885.95
    ACD/KOC (pH 5.5): 7695.23
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1885.23
    ACD/KOC (pH 7.4): 7692.29
    Polar Surface Area: 62 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 352.3±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-015  (Modified Grain method)
    Subcooled liquid VP: 5.29E-012 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):  0.007179
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0094036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.919E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -10.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5614
   Biowin2 (Non-Linear Model)     :   0.0474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6303  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9667  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2721
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3066
 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):  7.05E-010 Pa (5.29E-012 mm Hg)
  Log Koa (Koawin est  ): 16.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+003 
       Octanol/air (Koa) model:  9.82E+003 
   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 =  59.8882 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.143 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    :  1.358E+005
      Log Koc:  5.133 

 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 = 4.012 (BCF = 1.029e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.565E+009  hours   (6.522E+007 days)
    Half-Life from Model Lake : 1.708E+010  hours   (7.115E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.013           3.23         1000       
   Water     1.35            4.32e+003    1000       
   Soil      48.2            8.64e+003    1000       
   Sediment  50.4            3.89e+004    0          
     Persistence Time: 9.75e+003 hr

    Click to predict properties on the Chemicalize site


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