ChemSpider 2D Image | [(1,3-Dimethyl-2,6-dioxo-7-pentyl-2,3,6,9-tetrahydro-1H-purin-7-ium-8-yl)sulfanyl]acetate | C14H20N4O4S

[(1,3-Dimethyl-2,6-dioxo-7-pentyl-2,3,6,9-tetrahydro-1H-purin-7-ium-8-yl)sulfanyl]acetate

  • Molecular FormulaC14H20N4O4S
  • Average mass340.398 Da
  • Monoisotopic mass340.120514 Da
  • ChemSpider ID1269144

More details:

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

[(1,3-Dimethyl-2,6-dioxo-7-pentyl-2,3,6,9-tetrahydro-1H-purin-7-ium-8-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
[(1,3-Dimethyl-2,6-dioxo-7-pentyl-2,3,6,9-tetrahydro-1H-purin-7-ium-8-yl)sulfanyl]acetate [ACD/IUPAC Name]
[(1,3-Diméthyl-2,6-dioxo-7-pentyl-2,3,6,9-tétrahydro-1H-purin-7-ium-8-yl)sulfanyl]acétate [French] [ACD/IUPAC Name]
1H-Purinium, 8-[(carboxymethyl)thio]-2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-7-pentyl-, inner salt [ACD/Index Name]
[(1,3-Dimethyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid
[(1,3-dimethyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)sulfanyl]acetate
2-(1,3-dimethyl-2,6-dioxo-7-pentyl-1,3,7-trihydropurin-8-ylthio)acetic acid
2-(1,3-dimethyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetic acid
2-[(1,3-dimethyl-2,6-dioxo-7-pentyl-9H-purin-7-ium-8-yl)sulfanyl]acetate
496798-55-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 126 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.61E-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):  50.12
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -15.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7666
   Biowin2 (Non-Linear Model)     :   0.6597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1099  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0113  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5964
 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):  7.48E-009 Pa (5.61E-011 mm Hg)
  Log Koa (Koawin est  ): 17.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  401 
       Octanol/air (Koa) model:  8.24E+004 
   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 =  49.3901 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.599 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.482E+013  hours   (1.868E+012 days)
    Half-Life from Model Lake :  4.89E+014  hours   (2.037E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.24e-005       5.2          1000       
   Water     18.6            360          1000       
   Soil      81.3            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 754 hr

    Click to predict properties on the Chemicalize site


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