ChemSpider 2D Image | 2H-pyrazolo[3,4-d]pyridazin-7-ol, 3,4-dimethyl-2-phenyl- | C13H12N4O

2H-pyrazolo[3,4-d]pyridazin-7-ol, 3,4-dimethyl-2-phenyl-

  • Molecular FormulaC13H12N4O
  • Average mass240.261 Da
  • Monoisotopic mass240.101105 Da
  • ChemSpider ID1039528

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

2H-pyrazolo[3,4-d]pyridazin-7-ol, 3,4-dimethyl-2-phenyl-
3,4-Dimethyl-2-phenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-on [German] [ACD/IUPAC Name]
3,4-Diméthyl-2-phényl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one [French] [ACD/IUPAC Name]
3,4-dimethyl-2-phenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one [ACD/IUPAC Name]
3,4-Dimethyl-2-phenyl-2,6-dihydro-pyrazolo[3,4-d]pyridazin-7-one
3,4-Dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7(6H)-one
3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-ol
3,4-dimethyl-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
63514-95-4 [RN]
7H-pyrazolo[3,4-d]pyridazin-7-one, 2,6-dihydro-3,4-dimethyl-2-phenyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01020770 [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: 1.701
    Molar Refractivity: 68.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.08
    ACD/KOC (pH 5.5): 141.34
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.08
    ACD/KOC (pH 7.4): 141.32
    Polar Surface Area: 59 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 176.8±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-010  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  177
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -12.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8159
   Biowin2 (Non-Linear Model)     :   0.8779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0803
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1258
 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):  9.57E-006 Pa (7.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1906 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1187
      Log Koc:  3.075 

 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 = 1.265 (BCF = 18.42)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+011  hours   (4.774E+009 days)
    Half-Life from Model Lake :  1.25E+012  hours   (5.209E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.15e-006       5.68         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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