ChemSpider 2D Image | 3-Methyl-8-(methylsulfanyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione | C10H14N4O2S

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

  • Molecular FormulaC10H14N4O2S
  • Average mass254.309 Da
  • Monoisotopic mass254.083740 Da
  • ChemSpider ID705214

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-propyl- [ACD/Index Name]
2H-purin-2-one, 3,7-dihydro-6-hydroxy-3-methyl-8-(methylthio)-7-propyl-
3-Methyl-8-(methylsulfanyl)-7-propyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-8-(methylsulfanyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-8-(méthylsulfanyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
189149-58-4 [RN]
3-methyl-8-(methylsulfanyl)-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3-Methyl-8-methylsulfanyl-7-propyl-3,7-dihydro-purine-2,6-dione
3-methyl-8-methylsulfanyl-7-propylpurine-2,6-dione
6-hydroxy-3-methyl-8-(methylsulfanyl)-7-propyl-3,7-dihydro-2H-purin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00491916 [DBID]
ZINC00315566 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.690
    Molar Refractivity: 66.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.98
    ACD/KOC (pH 5.5): 153.94
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.91
    ACD/KOC (pH 7.4): 152.56
    Polar Surface Area: 93 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 174.1±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  382.4
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.047E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -10.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.3538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0556
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6493
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 12.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  0.843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0833 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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 = 0.894 (BCF = 7.828)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+009  hours   (4.648E+007 days)
    Half-Life from Model Lake : 1.217E+010  hours   (5.07E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00796         6.25         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0923          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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