ChemSpider 2D Image | MFCD01032098 | C15H22N4O3S

MFCD01032098

  • Molecular FormulaC15H22N4O3S
  • Average mass338.425 Da
  • Monoisotopic mass338.141266 Da
  • ChemSpider ID2365744

More details:

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

1H-Purine-2,6-dione, 7-hexyl-3,7-dihydro-3-methyl-8-[(2-oxopropyl)thio]- [ACD/Index Name]
2H-purin-2-one, 7-hexyl-3,7-dihydro-6-hydroxy-3-methyl-8-[(2-oxopropyl)thio]-
7-Hexyl-3-methyl-8-(2-oxo-propylsulfanyl)-3,7-dihydro-purine-2,6-dione
7-Hexyl-3-methyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Hexyl-3-methyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Hexyl-3-méthyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD01032098
316360-57-3 [RN]
7-hexyl-3-methyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
7-hexyl-3-methyl-8-(2-oxopropylthio)-1,3,7-trihydropurine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11451097 [DBID]
BAS 00552970 [DBID]
ZINC02057282 [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: 1.637
    Molar Refractivity: 90.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.71
    ACD/KOC (pH 5.5): 545.21
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.32
    ACD/KOC (pH 7.4): 540.70
    Polar Surface Area: 110 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 251.8±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  55.93
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.046 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]:  1.505E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.748
      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)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0437
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 15.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  1.37E+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 =  49.8276 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.576 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    :  16.24
      Log Koc:  1.210 

 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 = 1.206 (BCF = 16.07)
       log Kow used: 2.48 (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:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.00177         5.15         1000       
   Water     16.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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