ChemSpider 2D Image | (2-~13~C,1,3-~15~N_2_)-3,7-Dihydro-6H-purin-6-one | C413CH4N215N2O

(2-13C,1,3-15N2)-3,7-Dihydro-6H-purin-6-one

  • Molecular FormulaC413CH4N215N2O
  • Average mass139.091 Da
  • Monoisotopic mass139.035934 Da
  • ChemSpider ID8924572
  • Non-standard isotope - Non-standard isotope


More details:






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

(2-13C,1,3-15N2)-3,7-Dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
(2-13C,1,3-15N2)-3,7-Dihydro-6H-purin-6-one [ACD/IUPAC Name]
(2-13C,1,3-15N2)-3,7-Dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one-2-13C-1,3-15N2, 3,7-dihydro- [ACD/Index Name]
244769-71-9 [RN]
3,7-dihydropurin-6-one
68-94-0 [RN]
6-Oxopurine-13C,15N2
Hypoxanthine Labeled 15N2, 13C
MFCD30179357

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

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.903
    Molar Refractivity: 33.6±0.5 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area:
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 91.4±7.0 dyne/cm
    Molar Volume: 72.0±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) =  -1.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  464.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.5E-009  (Modified Grain method)
        Subcooled liquid VP: 2.19E-007 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):  1e+006
           log Kow used: -1.36 (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:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.55E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.268E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.36  (KowWin est)
      Log Kaw used:  -10.982  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.622
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4490
       Biowin2 (Non-Linear Model)     :   0.3034
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7634  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5430  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1702
       Biowin6 (MITI Non-Linear Model):   0.0666
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5023
     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):  2.92E-005 Pa (2.19E-007 mm Hg)
      Log Koa (Koawin est  ): 9.622
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.103 
           Octanol/air (Koa) model:  0.00103 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.788 
           Mackay model           :  0.892 
           Octanol/air (Koa) model:  0.076 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.8074 E-12 cm3/molecule-sec
          Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.787 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  22.41
          Log Koc:  1.351 
    
     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: -1.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.679E+009  hours   (1.116E+008 days)
        Half-Life from Model Lake : 2.922E+010  hours   (1.218E+009 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       3.76e-005       3.58         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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