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

4-(3-Chlorophenyl)-6-(4-chlorophenyl)-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC16H12Cl2N2O
  • Average mass319.185 Da
  • Monoisotopic mass318.032654 Da
  • ChemSpider ID2972053

More details:

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

3(2H)-Pyridazinone, 4-(3-chlorophenyl)-6-(4-chlorophenyl)-4,5-dihydro- [ACD/Index Name]
4-(3-Chlorophenyl)-6-(4-chlorophenyl)-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
4-(3-Chlorophényl)-6-(4-chlorophényl)-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-(3-Chlorphenyl)-6-(4-chlorphenyl)-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
344282-38-8 [RN]
4-(3-chlorophenyl)-6-(4-chlorophenyl)-2,3,4,5-tetrahydropyridazin-3-one
4-(3-chlorophenyl)-6-(4-chlorophenyl)-4,5-dihydro-2H-pyridazin-3-one
MFCD00664433 [MDL number]

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

MLS000540269 [DBID]
SMR000125527 [DBID]

    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: 2.95
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 706.43
    ACD/KOC (pH 5.5): 3810.36
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 706.44
    ACD/KOC (pH 7.4): 3810.38
    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)         :   0.2854
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0057  (months      )
   Biowin4 (Primary Survey Model) :   2.9880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1494
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9333
 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 =  16.6697 E-12 cm3/molecule-sec
      Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.700 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    :  1.581E+005
      Log Koc:  5.199 

 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       0.0263          15.4         1000       
   Water     6.99            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.3            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


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