ChemSpider 2D Image | 6-O-Methylguanine | C6H7N5O


  • Molecular FormulaC6H7N5O
  • Average mass165.153 Da
  • Monoisotopic mass165.065063 Da
  • ChemSpider ID58766

More details:

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

20535-83-5 [RN]
6-Methoxy-3H-purin-2-amin [German] [ACD/IUPAC Name]
6-Methoxy-3H-purin-2-amine [ACD/IUPAC Name]
6-Méthoxy-3H-purin-2-amine [French] [ACD/IUPAC Name]
6-O-Methylguanine [Wiki]
7H-Purin-2-amine, 6-methoxy- [ACD/Index Name]
1H-Purin-2-amine, 6-methoxy-

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

NCI60_003482 [DBID]
NCIMech_000186 [DBID]
NSC 37364 [DBID]
NSC37364 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 598.5±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.8±30.9 °C
Index of Refraction: 1.745
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.63
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.02
Polar Surface Area: 90 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 93.9±3.0 dyne/cm
Molar Volume: 107.8±3.0 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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-006 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):  6227
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3395e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.921E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5671
   Biowin2 (Non-Linear Model)     :   0.7320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2670
   Biowin6 (MITI Non-Linear Model):   0.1185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5613
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 7.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  2.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.00163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.77
      Log Koc:  1.139 

 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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.615E+006  hours   (2.34E+005 days)
    Half-Life from Model Lake : 6.126E+007  hours   (2.552E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00225         1.28         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 963 hr


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