ChemSpider 2D Image | 1,3-Dimethyl-8-[(3-methylbutyl)sulfanyl]-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione | C16H24N4O2S

1,3-Dimethyl-8-[(3-methylbutyl)sulfanyl]-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID740215

More details:






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

1,3-Dimethyl-8-[(3-methylbutyl)sulfanyl]-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-8-[(3-methylbutyl)sulfanyl]-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-8-[(3-méthylbutyl)sulfanyl]-7-(2-méthyl-2-propén-1-yl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-dimethyl-8-[(3-methylbutyl)sulfanyl]-7-(2-methylprop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[(3-methylbutyl)thio]-7-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
1,3-dimethyl-8-(3-methylbutylsulfanyl)-7-(2-methylprop-2-enyl)purine-2,6-dione
1,3-dimethyl-8-[(3-methylbutyl)sulfanyl]-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
372494-04-7 [RN]
8-(ISOPENTYLTHIO)-1,3-DI-ME-7-(2-ME-2-PROPENYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE

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

BAS 01547094 [DBID]
ZINC00380567 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 495.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.5±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 406.89
    ACD/KOC (pH 5.5): 2567.25
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 406.89
    ACD/KOC (pH 7.4): 2567.25
    Polar Surface Area: 84 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 274.1±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) =  4.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  545.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
        Subcooled liquid VP: 1.86E-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):  0.9118
           log Kow used: 4.58 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0926 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.67E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.050E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.58  (KowWin est)
      Log Kaw used:  -9.564  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.144
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5874
       Biowin2 (Non-Linear Model)     :   0.1457
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4556  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3623  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1768
       Biowin6 (MITI Non-Linear Model):   0.0029
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2033
     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):  2.48E-007 Pa (1.86E-009 mm Hg)
      Log Koa (Koawin est  ): 14.144
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  12.1 
           Octanol/air (Koa) model:  34.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 103.6798 E-12 cm3/molecule-sec
          Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.238 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  165.5
          Log Koc:  2.219 
    
     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 = 2.829 (BCF = 674)
           log Kow used: 4.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.61E+008  hours   (6.709E+006 days)
        Half-Life from Model Lake : 1.756E+009  hours   (7.319E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              60.17  percent
        Total biodegradation:        0.55  percent
        Total sludge adsorption:    59.61  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       0.0231          2.24         1000       
       Water     11.1            900          1000       
       Soil      78.8            1.8e+003     1000       
       Sediment  10              8.1e+003     0          
         Persistence Time: 1.71e+003 hr
    
    
    
    
                        

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