ChemSpider 2D Image | 8-Amino-3-benzyl-3,7-dihydro-6H-purin-6-one | C12H11N5O

8-Amino-3-benzyl-3,7-dihydro-6H-purin-6-one

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID112402

More details:






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

6H-Purin-6-one, 8-amino-3,7-dihydro-3-(phenylmethyl)- [ACD/Index Name]
8-Amino-3-benzyl-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
8-Amino-3-benzyl-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
8-Amino-3-benzyl-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
139460-96-1 [RN]
8-Abhx
8-Amino-3,7-dihydro-3-(phenylmethyl)-6H-purin-6-one
8-Amino-3-benzyl-3H-purin-6(9H)-one
8-amino-3-benzylhypoxanthine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 574.2±60.0 °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: 301.1±32.9 °C
Index of Refraction: 1.768
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 68.50
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.63
ACD/KOC (pH 7.4): 69.51
Polar Surface Area: 87 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 69.3±7.0 dyne/cm
Molar Volume: 159.3±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-011  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  9268
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5270
   Biowin2 (Non-Linear Model)     :   0.3717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1654
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3314
 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):  1.31E-006 Pa (9.81E-009 mm Hg)
  Log Koa (Koawin est  ): 14.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5733 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1900
      Log Koc:  3.279 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.103E+012  hours   (2.543E+011 days)
    Half-Life from Model Lake : 6.658E+013  hours   (2.774E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.69e-007       3.8          1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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