ChemSpider 2D Image | 7-{3-[4-(Diphenylmethoxy)-1-piperidinyl]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C28H33N5O3

7-{3-[4-(Diphenylmethoxy)-1-piperidinyl]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC28H33N5O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293351

More details:






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

1H-Purine-2,6-dione, 7-[3-[4-(diphenylmethoxy)-1-piperidinyl]propyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-{3-[4-(Diphenylmethoxy)-1-piperidinyl]propyl}-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-{3-[4-(Diphenylmethoxy)-1-piperidinyl]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-{3-[4-(Diphénylméthoxy)-1-pipéridinyl]propyl}-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
113418-56-7 [RN]
MFCD00876401
wy 49051

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  4.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  715.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  313.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.63E-017  (Modified Grain method)
        Subcooled liquid VP: 6.3E-014 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):  0.2188
           log Kow used: 4.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.38319 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.46E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.064E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.21  (KowWin est)
      Log Kaw used:  -15.998  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.208
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2190
       Biowin2 (Non-Linear Model)     :   0.0025
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9022  (months      )
       Biowin4 (Primary Survey Model) :   2.8563  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5008
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5981
     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):  8.4E-012 Pa (6.3E-014 mm Hg)
      Log Koa (Koawin est  ): 20.208
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.57E+005 
           Octanol/air (Koa) model:  3.96E+007 
       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 = 161.7121 E-12 cm3/molecule-sec
          Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.794 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    :  1.556E+004
          Log Koc:  4.192 
    
     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 = 2.541 (BCF = 347.3)
           log Kow used: 4.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.256E+014  hours   (2.19E+013 days)
        Half-Life from Model Lake : 5.733E+015  hours   (2.389E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:              40.46  percent
        Total biodegradation:        0.40  percent
        Total sludge adsorption:    40.06  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       0.000389        1.59         1000       
       Water     8.24            1.44e+003    1000       
       Soil      87.6            2.88e+003    1000       
       Sediment  4.11            1.3e+004     0          
         Persistence Time: 2.96e+003 hr
    
    
    
    
                        

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