ChemSpider 2D Image | Guanine, 8-methyl- | C6H7N5O

Guanine, 8-methyl-

  • Molecular FormulaC6H7N5O
  • Average mass165.153 Da
  • Monoisotopic mass165.065063 Da
  • ChemSpider ID85893

More details:






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

23662-75-1 [RN]
2-Amino-8-methyl-1,9-dihydro-6H-purin-6-one
2-Amino-8-methyl-1H-purin-6(9H)-one
2-Amino-8-methyl-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-methyl-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-méthyl-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-purin-6-one, 2-amino-1,9-dihydro-8-methyl-
6H-Purin-6-one, 2-amino-3,7-dihydro-8-methyl- [ACD/Index Name]
Guanine, 8-methyl-
2426-84-8 [RN]
More...

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

AI3-50262 [DBID]
ZINC00517561 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 574.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.0±27.9 °C
    Index of Refraction: 1.925
    Molar Refractivity: 39.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.99
    ACD/LogD (pH 5.5): -1.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.26
    ACD/LogD (pH 7.4): -1.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.37
    Polar Surface Area: 96 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 92.4±7.0 dyne/cm
    Molar Volume: 84.1±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) =  -1.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  505.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
        Subcooled liquid VP: 2E-008 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):  7.154e+005
           log Kow used: -1.22 (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:
           Aliphatic Amines
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.89E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.711E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.22  (KowWin est)
      Log Kaw used:  -14.928  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.708
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4898
       Biowin2 (Non-Linear Model)     :   0.3393
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6244  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1046
       Biowin6 (MITI Non-Linear Model):   0.0406
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1865
     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):  2.67E-006 Pa (2E-008 mm Hg)
      Log Koa (Koawin est  ): 13.708
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.13 
           Octanol/air (Koa) model:  12.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.976 
           Mackay model           :  0.989 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  57.1360 E-12 cm3/molecule-sec
          Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.246 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  44.17
          Log Koc:  1.645 
    
     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: -1.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.604E+013  hours   (1.085E+012 days)
        Half-Life from Model Lake :  2.84E+014  hours   (1.183E+013 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       2.59e-008       4.49         1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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