ChemSpider 2D Image | MFCD02729028 | C16H24N4O2S

MFCD02729028

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID2390207

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

1H-Purine-2,6-dione, 8-(hexylthio)-3,7-dihydro-1,3-dimethyl-7-(2-propen-1-yl)- [ACD/Index Name]
7-Allyl-8-(hexylsulfanyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Allyl-8-(hexylsulfanyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Allyl-8-(hexylsulfanyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-allyl-8-(hexylthio)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
7-Allyl-8-hexylsulfanyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
MFCD02729028
333306-70-0 [RN]
8-(hexylsulfanyl)-1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(hexylsulfanyl)-1,3-dimethyl-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02080918 [DBID]
ZINC02307663 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 501.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.0±32.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 94.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1143.57
    ACD/KOC (pH 5.5): 5379.02
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1143.57
    ACD/KOC (pH 7.4): 5379.02
    Polar Surface Area: 84 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 275.8±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) =  4.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  556.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.98E-012  (Modified Grain method)
        Subcooled liquid VP: 1.02E-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):  0.8813
           log Kow used: 4.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.39669 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.65E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.502E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.60  (KowWin est)
      Log Kaw used:  -9.636  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.236
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6958
       Biowin2 (Non-Linear Model)     :   0.5187
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7540  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6314  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0275
       Biowin6 (MITI Non-Linear Model):   0.0114
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2150
     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):  1.36E-007 Pa (1.02E-009 mm Hg)
      Log Koa (Koawin est  ): 14.236
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  22.1 
           Octanol/air (Koa) model:  42.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  79.8652 E-12 cm3/molecule-sec
          Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.607 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): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  235.5
          Log Koc:  2.372 
    
     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 = 2.842 (BCF = 695)
           log Kow used: 4.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.901E+008  hours   (7.92E+006 days)
        Half-Life from Model Lake : 2.074E+009  hours   (8.64E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              61.17  percent
        Total biodegradation:        0.56  percent
        Total sludge adsorption:    60.61  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       0.0802          2.82         1000       
       Water     16.7            360          1000       
       Soil      75.3            720          1000       
       Sediment  7.96            3.24e+003    0          
         Persistence Time: 696 hr
    
    
    
    
                        

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