ChemSpider 2D Image | MFCD01946548 | C17H20N4O2S

MFCD01946548

  • Molecular FormulaC17H20N4O2S
  • Average mass344.431 Da
  • Monoisotopic mass344.130707 Da
  • ChemSpider ID745779

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[(1-methylethyl)thio]-7-(phenylmethyl)- [ACD/Index Name]
7-Benzyl-8-(isopropylsulfanyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Benzyl-8-(isopropylsulfanyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Benzyl-8-(isopropylsulfanyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-BENZYL-8-(ISOPROPYLTHIO)-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
MFCD01946548
332905-25-6 [RN]
7-benzyl-1,3-dimethyl-8-(propan-2-ylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7-benzyl-1,3-dimethyl-8-(propan-2-ylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione
7-benzyl-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00390639 [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: 543.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.6±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 96.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 302.33
    ACD/KOC (pH 5.5): 2075.55
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 302.33
    ACD/KOC (pH 7.4): 2075.55
    Polar Surface Area: 84 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 263.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 3.09E-010 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):  3.034
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7117
   Biowin2 (Non-Linear Model)     :   0.4792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3762
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0856
 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):  4.12E-008 Pa (3.09E-010 mm Hg)
  Log Koa (Koawin est  ): 15.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.8 
       Octanol/air (Koa) model:  337 
   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 =  59.3608 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 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    :  372.1
      Log Koc:  2.571 

 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 = 2.315 (BCF = 206.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.342E+009  hours   (3.059E+008 days)
    Half-Life from Model Lake : 8.009E+010  hours   (3.337E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00495         4.32         1000       
   Water     11.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.19            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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