ChemSpider 2D Image | Tonapofylline | C22H32N4O4

Tonapofylline

  • Molecular FormulaC22H32N4O4
  • Average mass416.514 Da
  • Monoisotopic mass416.242371 Da
  • ChemSpider ID187607

More details:






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

3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]oct-1-yl]propanoic acid [ACD/IUPAC Name]
3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]oct-1-yl]propansäure [German] [ACD/IUPAC Name]
3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]octan-1-yl]propanoic acid
3-[4-(2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)bicyclo[2.2.2]octan-1-yl]propanoic acid
340021-17-2 [RN]
83VNU4U44T
Acide 3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tétrahydro-1H-purin-8-yl)bicyclo[2.2.2]oct-1-yl]propanoïque [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-1-propanoic acid, 4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)- [ACD/Index Name]
Tonapofylline [USAN]
2,6-di(naphthalen-2-yl)pyridine
More...

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

9152 [DBID]
BG9928 [DBID]
BG 9928 [DBID]
BG-9928 [DBID]
CHEMBL414157 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 665.3±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.8±3.0 kJ/mol
    Flash Point: 356.2±30.4 °C
    Index of Refraction: 1.588
    Molar Refractivity: 110.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 27.47
    ACD/KOC (pH 5.5): 226.21
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.62
    Polar Surface Area: 107 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 327.0±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) =  5.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  697.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  304.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.46E-016  (Modified Grain method)
        Subcooled liquid VP: 1.96E-013 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):  0.1283
           log Kow used: 5.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.20937 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides-acid
           Imidazoles-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.06E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.237E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.01  (KowWin est)
      Log Kaw used:  -14.363  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.373
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2541
       Biowin2 (Non-Linear Model)     :   0.0033
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2191  (months      )
       Biowin4 (Primary Survey Model) :   3.3255  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2051
       Biowin6 (MITI Non-Linear Model):   0.0284
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3689
     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):  2.61E-011 Pa (1.96E-013 mm Hg)
      Log Koa (Koawin est  ): 19.373
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.15E+005 
           Octanol/air (Koa) model:  5.79E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  60.3255 E-12 cm3/molecule-sec
          Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.128 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  243.8
          Log Koc:  2.387 
    
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.127E+013  hours   (4.697E+011 days)
        Half-Life from Model Lake :  1.23E+014  hours   (5.124E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              78.02  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.34  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       0.00408         4.26         1000       
       Water     6.25            1.44e+003    1000       
       Soil      74.3            2.88e+003    1000       
       Sediment  19.5            1.3e+004     0          
         Persistence Time: 3.42e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement