ChemSpider 2D Image | 3-Methyl-8-(methylsulfanyl)-7-octyl-3,7-dihydro-1H-purine-2,6-dione | C15H24N4O2S

3-Methyl-8-(methylsulfanyl)-7-octyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC15H24N4O2S
  • Average mass324.442 Da
  • Monoisotopic mass324.161987 Da
  • ChemSpider ID2355995

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-(methylthio)-7-octyl- [ACD/Index Name]
3-Methyl-8-(methylsulfanyl)-7-octyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-8-(methylsulfanyl)-7-octyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-8-(méthylsulfanyl)-7-octyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
301354-12-1 [RN]
3-methyl-8-(methylsulfanyl)-7-octyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3-Methyl-8-methylsulfanyl-7-octyl-3,7-dihydro-purine-2,6-dione
3-methyl-8-methylsulfanyl-7-octylpurine-2,6-dione

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

BAS 00341107 [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: 1.621
    Molar Refractivity: 89.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 806.47
    ACD/KOC (pH 5.5): 4189.13
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 799.33
    ACD/KOC (pH 7.4): 4152.04
    Polar Surface Area: 93 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 254.6±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.15E-011 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):  1.204
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.546E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.5610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7805  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0941
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4616
 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):  5.53E-009 Pa (4.15E-011 mm Hg)
  Log Koa (Koawin est  ): 14.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  542 
       Octanol/air (Koa) model:  59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1486 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.666 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    :  185.8
      Log Koc:  2.269 

 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 = 1.784 (BCF = 60.87)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+008  hours   (1.274E+007 days)
    Half-Life from Model Lake : 3.335E+009  hours   (1.389E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.302           5.33         1000       
   Water     19.3            360          1000       
   Soil      72.5            720          1000       
   Sediment  7.89            3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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