ChemSpider 2D Image | MFCD01945363 | C18H22N4O2S

MFCD01945363

  • Molecular FormulaC18H22N4O2S
  • Average mass358.458 Da
  • Monoisotopic mass358.146332 Da
  • ChemSpider ID848838

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[(2-methylpropyl)thio]-7-(phenylmethyl)- [ACD/Index Name]
7-Benzyl-8-(isobutylsulfanyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Benzyl-8-(isobutylsulfanyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Benzyl-8-(isobutylsulfanyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-benzyl-8-(isobutylthio)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
7-Benzyl-8-isobutylsulfanyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
MFCD01945363
372507-85-2 [RN]
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
7-benzyl-1,3-dimethyl-8-[(2-methylpropyl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
More...

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

AG-690/40640202 [DBID]
BAS 01547235 [DBID]
ZINC00623490 [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: 557.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.8±32.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 101.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 641.78
    ACD/KOC (pH 5.5): 3557.38
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 641.78
    ACD/KOC (pH 7.4): 3557.38
    Polar Surface Area: 84 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 279.5±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.9503
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7050
   Biowin2 (Non-Linear Model)     :   0.4299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3685
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1116
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 15.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  783 
   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 =  55.5758 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.309 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    :  686.3
      Log Koc:  2.837 

 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 = 2.693 (BCF = 493)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.627E+009  hours   (2.345E+008 days)
    Half-Life from Model Lake : 6.138E+010  hours   (2.558E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0123          4.62         1000       
   Water     10.6            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  6.47            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement