ChemSpider 2D Image | 8-[(Dibenzylamino)methyl]-7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C25H29N5O4

8-[(Dibenzylamino)methyl]-7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID3482129

More details:






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

1H-Purine-2,6-dione, 8-[[bis(phenylmethyl)amino]methyl]-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-[(Dibenzylamino)methyl]-7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(Dibenzylamino)methyl]-7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(Dibenzylamino)méthyl]-7-(2,3-dihydroxypropyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
676154-64-6 [RN]
8-[(dibenzylamino)methyl]-7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-[(dibenzylamino)methyl]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
AC1N7AN7
AKOS001369572
AKOS016336680
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 701.6±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.8±3.0 kJ/mol
    Flash Point: 378.1±35.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 129.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 10.07
    ACD/KOC (pH 5.5): 139.93
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.79
    ACD/KOC (pH 7.4): 344.58
    Polar Surface Area: 102 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 355.8±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) =  1.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  744.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  326.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.07E-022  (Modified Grain method)
        Subcooled liquid VP: 5.34E-019 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):  85.21
           log Kow used: 1.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  115.62 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 :   3.01E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.482E-024 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.35  (KowWin est)
      Log Kaw used:  -19.910  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.260
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8952
       Biowin2 (Non-Linear Model)     :   0.5093
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1596  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4654
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7862
     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):  7.12E-017 Pa (5.34E-019 mm Hg)
      Log Koa (Koawin est  ): 21.260
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.21E+010 
           Octanol/air (Koa) model:  4.47E+008 
       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 = 155.5862 E-12 cm3/molecule-sec
          Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.825 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    :  64.76
          Log Koc:  1.811 
    
     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 = -0.307 (BCF = 0.4934)
           log Kow used: 1.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.188E+018  hours   (1.745E+017 days)
        Half-Life from Model Lake : 4.569E+019  hours   (1.904E+018 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  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       0.014           1.65         1000       
       Water     36.6            900          1000       
       Soil      63.3            1.8e+003     1000       
       Sediment  0.0859          8.1e+003     0          
         Persistence Time: 1.05e+003 hr
    
    
    
    
                        

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