ChemSpider 2D Image | MFCD02231607 | C12H16N4O3S

MFCD02231607

  • Molecular FormulaC12H16N4O3S
  • Average mass296.345 Da
  • Monoisotopic mass296.094299 Da
  • ChemSpider ID724277

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

1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-8-[(2-oxopropyl)thio]- [ACD/Index Name]
7-ETHYL-1,3-DIMETHYL-8-((2-OXOPROPYL)THIO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
7-Ethyl-1,3-dimethyl-8-(2-oxo-propylsulfanyl)-3,7-dihydro-purine-2,6-dione
7-Ethyl-1,3-dimethyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Ethyl-1,3-dimethyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Éthyl-1,3-diméthyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-ethyl-1,3-dimethyl-8-[(2-oxopropyl)thio]-3,7-dihydro-1H-purine-2,6-dione
MFCD02231607
335403-36-6 [RN]
7-ethyl-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40721611 [DBID]
BAS 02378862 [DBID]
ZINC00351120 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 489.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 250.1±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 77.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.00
    ACD/KOC (pH 5.5): 125.46
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.00
    ACD/KOC (pH 7.4): 125.46
    Polar Surface Area: 101 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 208.8±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-011  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  3116
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1863.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.241E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -13.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6133
   Biowin2 (Non-Linear Model)     :   0.1608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0487
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1779
 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):  5.24E-007 Pa (3.93E-009 mm Hg)
  Log Koa (Koawin est  ): 14.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73 
       Octanol/air (Koa) model:  33.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7824 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+012  hours   (4.506E+010 days)
    Half-Life from Model Lake :  1.18E+013  hours   (4.916E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.27e-006       5.73         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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