ChemSpider 2D Image | 1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione | C5H4N4O2

1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione

  • Molecular FormulaC5H4N4O2
  • Average mass152.111 Da
  • Monoisotopic mass152.033432 Da
  • ChemSpider ID193562

More details:






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

1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione
1H-Imidazo[4,5-d]pyridazine-4,7-dione, 5,6-dihydro- [ACD/Index Name]
5,6-Dihydro-1H-imidazo[4,5-d]pyridazin-4,7-dion [German] [ACD/IUPAC Name]
5,6-Dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione [ACD/IUPAC Name]
5,6-Dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione [French] [ACD/IUPAC Name]
6293-09-0 [RN]
1H-imidazo[4,5-d]pyridazine-4,7-diol
5,6-dihydroimidazo[5,4-d]pyridazine-4,7-dione
6954-21-8 [RN]
AC1L5C66
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3992/0170079 [DBID]
NSC10006 [DBID]
ZERO/008380 [DBID]
ZINC01470729 [DBID]
ZINC04626321 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 33.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.81
    ACD/LogD (pH 5.5): -1.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.36
    ACD/LogD (pH 7.4): -1.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.79
    Polar Surface Area: 87 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 78.3±3.0 dyne/cm
    Molar Volume: 92.9±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) =  -1.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.64E-010  (Modified Grain method)
        Subcooled liquid VP: 2.63E-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):  6.692e+004
           log Kow used: -1.48 (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:
           Hydrazines
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.98E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.896E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.48  (KowWin est)
      Log Kaw used:  -11.914  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.434
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6751
       Biowin2 (Non-Linear Model)     :   0.7003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1052
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7407
     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):  3.51E-006 Pa (2.63E-008 mm Hg)
      Log Koa (Koawin est  ): 10.434
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.856 
           Octanol/air (Koa) model:  0.00667 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.969 
           Mackay model           :  0.986 
           Octanol/air (Koa) model:  0.348 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  40.9159 E-12 cm3/molecule-sec
          Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.137 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -1.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.423E+010  hours   (1.01E+009 days)
        Half-Life from Model Lake : 2.643E+011  hours   (1.101E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       3.38e-005       6.27         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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