ChemSpider 2D Image | 4-(4-Chlorophenyl)-7-methyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazine | C19H15ClN4

4-(4-Chlorophenyl)-7-methyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazine

  • Molecular FormulaC19H15ClN4
  • Average mass334.802 Da
  • Monoisotopic mass334.098511 Da
  • ChemSpider ID4359889

More details:

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

2H-Pyrazolo[3,4-d]pyridazine, 4-(4-chlorophenyl)-7-methyl-2-(4-methylphenyl)- [ACD/Index Name]
4-(4-Chlorophenyl)-7-methyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazine [ACD/IUPAC Name]
4-(4-Chlorophényl)-7-méthyl-2-(4-méthylphényl)-2H-pyrazolo[3,4-d]pyridazine [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-7-methyl-2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyridazin [German] [ACD/IUPAC Name]
392665-86-0 [RN]
4-(4-chlorophenyl)-7-methyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazine
4-(4-chlorophenyl)-7-methyl-2-(p-tolyl)pyrazolo[3,4-d]pyridazine
AC1NQ07V
AGN-PC-0LO4WL
AKOS024375050
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    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: 1.682
    Molar Refractivity: 97.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1474.87
    ACD/KOC (pH 5.5): 6415.38
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1505.49
    ACD/KOC (pH 7.4): 6548.58
    Polar Surface Area: 44 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 256.9±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-011  (Modified Grain method)
    Subcooled liquid VP: 3.73E-009 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):  1.213
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.862E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -11.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5151
   Biowin2 (Non-Linear Model)     :   0.0687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1030  (months      )
   Biowin4 (Primary Survey Model) :   3.0623  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1209
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1686
 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):  4.97E-007 Pa (3.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03 
       Octanol/air (Koa) model:  3.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2220 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.394E+004
      Log Koc:  4.869 

 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 = 2.726 (BCF = 531.7)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.218E+010  hours   (9.242E+008 days)
    Half-Life from Model Lake :  2.42E+011  hours   (1.008E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       7.7e-005        4.06         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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