ChemSpider 2D Image | MFCD01956075 | C15H16N4O2

MFCD01956075

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID740208

More details:






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

1,3-Dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(4-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[(4-methylphenyl)methyl]- [ACD/Index Name]
MFCD01956075
1,3-dimethyl-7-(4-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
70404-22-7 [RN]

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

ZINC00380554 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 498.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.4±26.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 80.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.48
    ACD/KOC (pH 5.5): 632.53
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.48
    ACD/KOC (pH 7.4): 632.53
    Polar Surface Area: 58 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 217.6±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) =  2.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  526.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.02  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.16E-011  (Modified Grain method)
        Subcooled liquid VP: 5.79E-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):  132
           log Kow used: 2.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18.137 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.19E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.179E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.41  (KowWin est)
      Log Kaw used:  -9.885  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.295
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6669
       Biowin2 (Non-Linear Model)     :   0.3890
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4960  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3690  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1060
       Biowin6 (MITI Non-Linear Model):   0.0077
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1793
     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):  7.72E-007 Pa (5.79E-009 mm Hg)
      Log Koa (Koawin est  ): 12.295
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.89 
           Octanol/air (Koa) model:  0.484 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  0.975 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.5541 E-12 cm3/molecule-sec
          Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.834 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  66.16
          Log Koc:  1.821 
    
     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 = 1.157 (BCF = 14.35)
           log Kow used: 2.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.095E+008  hours   (1.289E+007 days)
        Half-Life from Model Lake : 3.376E+009  hours   (1.407E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.86  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.76  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       0.00602         9.67         1000       
       Water     17.1            900          1000       
       Soil      82.8            1.8e+003     1000       
       Sediment  0.119           8.1e+003     0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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