ChemSpider 2D Image | Epiguanine | C6H7N5O

Epiguanine

  • Molecular FormulaC6H7N5O
  • Average mass165.153 Da
  • Monoisotopic mass165.065063 Da
  • ChemSpider ID10883

More details:






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

209-431-0 [EINECS]
2-Amino-6-hydroxy-7-methylpurine
2-Amino-7-methyl-1,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-7-methyl-1,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-7-méthyl-1,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
578-76-7 [RN]
6H-Purin-6-one, 2-amino-1,7-dihydro-7-methyl- [ACD/Index Name]
7-methyl-Guanine
7-Methylguanine
More...

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

661J4K04NB [DBID]
67073_FLUKA [DBID]
C02242 [DBID]
NSC 193444 [DBID]
NSC193444 [DBID]
NSC19647 [DBID]
UNII:661J4K04NB [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.865
Molar Refractivity: 40.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.85
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.08
Polar Surface Area: 85 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 86.6±7.0 dyne/cm
Molar Volume: 90.2±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):  466.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    MP  (exp database):  370 deg C
    Subcooled liquid VP: 1.96E-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):  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 :   5.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.318E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -13.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4352
   Biowin2 (Non-Linear Model)     :   0.2238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0717
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3833
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 12.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9014 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.09
      Log Koc:  1.654 

 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:  5.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+012  hours   (5.608E+010 days)
    Half-Life from Model Lake : 1.468E+013  hours   (6.118E+011 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       6.8e-006        3.43         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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