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Search term: FEHXCQIELXUATK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 9-Benzyl-1,9-dihydro-6H-purin-6-one | C12H10N4O

9-Benzyl-1,9-dihydro-6H-purin-6-one

  • Molecular FormulaC12H10N4O
  • Average mass226.234 Da
  • Monoisotopic mass226.085464 Da
  • ChemSpider ID86511

More details:






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

14013-11-7 [RN]
6H-purin-6-one, 1,9-dihydro-9-(phenylmethyl)-
6H-Purin-6-one, 3,9-dihydro-9-(phenylmethyl)- [ACD/Index Name]
9-Benzyl-1,9-dihydro-6H-purin-6-one
9-Benzyl-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
9-Benzyl-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
9-Benzyl-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
14161-08-1 [RN]
6H-Purin-6-one, 1,9-dihydro-9- (phenylmethyl)-
6H-Purin-6-one, 1,9-dihydro-9-(phenylmethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 212465 [DBID]
NSC212465 [DBID]
NSC38838 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 492.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.4±26.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 64.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.61
    ACD/KOC (pH 5.5): 68.87
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.65
    ACD/KOC (pH 7.4): 69.88
    Polar Surface Area: 59 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 162.5±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) =  0.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  520.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.47E-011  (Modified Grain method)
        Subcooled liquid VP: 8.32E-009 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):  5535
           log Kow used: 0.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17040 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.39E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.480E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.89  (KowWin est)
      Log Kaw used:  -10.746  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.636
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5342
       Biowin2 (Non-Linear Model)     :   0.4227
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5863  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1126
       Biowin6 (MITI Non-Linear Model):   0.0084
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2360
     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):  1.11E-006 Pa (8.32E-009 mm Hg)
      Log Koa (Koawin est  ): 11.636
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.7 
           Octanol/air (Koa) model:  0.106 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.99 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.895 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  77.5864 E-12 cm3/molecule-sec
          Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.654 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1562
          Log Koc:  3.194 
    
     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: 0.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.006E+009  hours   (8.358E+007 days)
        Half-Life from Model Lake : 2.188E+010  hours   (9.118E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       0.000902        3.31         1000       
       Water     41.8            900          1000       
       Soil      58.1            1.8e+003     1000       
       Sediment  0.0864          8.1e+003     0          
         Persistence Time: 1.04e+003 hr
    
    
    
    
                        

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