ChemSpider 2D Image | MFCD03008875 | C15H22N4O3S

MFCD03008875

  • Molecular FormulaC15H22N4O3S
  • Average mass338.425 Da
  • Monoisotopic mass338.141266 Da
  • ChemSpider ID2400988

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-[(1-methyl-2-oxopropyl)thio]-7-pentyl- [ACD/Index Name]
3-METHYL-8-((1-METHYL-2-OXOPROPYL)THIO)-7-PENTYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
3-Methyl-8-[(3-oxo-2-butanyl)sulfanyl]-7-pentyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-8-[(3-oxo-2-butanyl)sulfanyl]-7-pentyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-8-[(3-oxo-2-butanyl)sulfanyl]-7-pentyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-methyl-8-[(3-oxobutan-2-yl)sulfanyl]-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
MFCD03008875
371140-22-6 [RN]
3-methyl-8-((3-oxobutan-2-yl)thio)-7-pentyl-1H-purine-2,6(3H,7H)-dione
3-methyl-8-((3-oxobutan-2-yl)thio)-7-pentyl-3,7-dihydro-1h-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03819168 [DBID]
MLS000103127 [DBID]
SMR000015624 [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: 1.638
    Molar Refractivity: 90.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.33
    ACD/KOC (pH 5.5): 550.42
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.92
    ACD/KOC (pH 7.4): 545.58
    Polar Surface Area: 110 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 251.0±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-014  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  64.63
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7017
   Biowin2 (Non-Linear Model)     :   0.3998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0283
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2537
 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):  2.15E-009 Pa (1.61E-011 mm Hg)
  Log Koa (Koawin est  ): 15.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+003 
       Octanol/air (Koa) model:  1.14E+003 
   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 =  54.8300 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.341 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    :  14.55
      Log Koc:  1.163 

 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 = 1.150 (BCF = 14.11)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.16E+011  hours   (3.4E+010 days)
    Half-Life from Model Lake : 8.901E+012  hours   (3.709E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00117         4.68         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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