ChemSpider 2D Image | 4,5-Dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-amine | C7H9N5

4,5-Dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-amine

  • Molecular FormulaC7H9N5
  • Average mass163.180 Da
  • Monoisotopic mass163.085800 Da
  • ChemSpider ID5021348

More details:

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

120641-16-9 [RN]
1H-Pyrazolo[3,4-c]pyridazin-3-amine, 4,5-dimethyl- [ACD/Index Name]
4,5-Dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-amin [German] [ACD/IUPAC Name]
4,5-Dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-amine [ACD/IUPAC Name]
4,5-Diméthyl-1H-pyrazolo[3,4-c]pyridazin-3-amine [French] [ACD/IUPAC Name]
4,5-DIMETHYL-1H-PYRAZOLO-[3,4-C]PYRIDAZIN-3-AMINE
4,5-Dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-ylamine
MFCD08062988 [MDL number]
Pyrazolopyridazine 1j

    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: 1.735
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.39
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.82
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.37
    ACD/KOC (pH 7.4): 42.03
    Polar Surface Area: 80 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 85.9±3.0 dyne/cm
    Molar Volume: 116.4±3.0 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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-007  (Modified Grain method)
    Subcooled liquid VP: 4.67E-006 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):  1.142e+004
       log Kow used: -0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -11.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5454
   Biowin2 (Non-Linear Model)     :   0.4847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1519
   Biowin6 (MITI Non-Linear Model):   0.0575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1853
 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):  0.000623 Pa (4.67E-006 mm Hg)
  Log Koa (Koawin est  ): 10.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00482 
       Octanol/air (Koa) model:  0.0166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  0.571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.9
      Log Koc:  1.723 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.055E+009  hours   (3.773E+008 days)
    Half-Life from Model Lake : 9.878E+010  hours   (4.116E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.42e-006       1.28         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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