ChemSpider 2D Image | 1,3-Dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione | C15H16N4O2

1,3-Dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID740209

More details:






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

1,3-Dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(2-phényléthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-phenylethyl)- [ACD/Index Name]
1,3-dimethyl-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
1,3-dimethyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione
1,3-DIMETHYL-7-PHENETHYLPURINE-2,6-DIONE
374545-12-7 [RN]

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

ZINC00380556 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.3±30.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 80.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.89
    ACD/KOC (pH 5.5): 396.11
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.89
    ACD/KOC (pH 7.4): 396.11
    Polar Surface Area: 58 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 218.5±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):  526.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.03  (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):  147.4
           log Kow used: 2.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17.657 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.84E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.056E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.36  (KowWin est)
      Log Kaw used:  -9.804  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.164
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7949
       Biowin2 (Non-Linear Model)     :   0.7937
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5180  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3739  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0899
       Biowin6 (MITI Non-Linear Model):   0.0098
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2267
     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  ): 12.164
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.89 
           Octanol/air (Koa) model:  0.358 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  0.966 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.4252 E-12 cm3/molecule-sec
          Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.857 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    :  75.34
          Log Koc:  1.877 
    
     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:  3.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.571E+008  hours   (1.071E+007 days)
        Half-Life from Model Lake : 2.805E+009  hours   (1.169E+008 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       0.00731         9.72         1000       
       Water     17.7            900          1000       
       Soil      82.2            1.8e+003     1000       
       Sediment  0.114           8.1e+003     0          
         Persistence Time: 1.57e+003 hr
    
    
    
    
                        

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