ChemSpider 2D Image | 1-Methyl-8-phenyl-9-propyl-3,9-dihydro-1H-purine-2,6-dione | C15H16N4O2

1-Methyl-8-phenyl-9-propyl-3,9-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID649574

More details:

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

1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-8-phenyl-9-propyl- [ACD/Index Name]
1-Methyl-8-phenyl-9-propyl-3,9-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-Methyl-8-phenyl-9-propyl-3,9-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-Méthyl-8-phényl-9-propyl-3,9-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
6H-purin-6-one, 1,9-dihydro-2-hydroxy-1-methyl-8-phenyl-9-propyl-
1-Methyl-8-phenyl-9-propyl-3,9-dihydro-purine-2,6-dione
1-methyl-8-phenyl-9-propyl-3H-purine-2,6-dione
2-hydroxy-1-methyl-8-phenyl-9-propyl-1,9-dihydro-6H-purin-6-one
2-Hydroxy-1-methyl-8-phenyl-9-propyl-1,9-dihydro-purin-6-one
61080-67-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_003585 [DBID]
MLS000108184 [DBID]
SMR000104145 [DBID]
ZINC00182657 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.670
    Molar Refractivity: 79.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.19
    ACD/KOC (pH 5.5): 184.43
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.47
    Polar Surface Area: 67 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 212.4±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 3.64E-010 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):  147.4
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.604E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -11.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7403
   Biowin2 (Non-Linear Model)     :   0.6836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0070
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4700
 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):  4.85E-008 Pa (3.64E-010 mm Hg)
  Log Koa (Koawin est  ): 13.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.8 
       Octanol/air (Koa) model:  5.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4099 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.1
      Log Koc:  2.021 

 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 = 1.114 (BCF = 12.99)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.183E+009  hours   (1.743E+008 days)
    Half-Life from Model Lake : 4.563E+010  hours   (1.901E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00788         5.91         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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