ChemSpider 2D Image | MFCD00612634 | C18H22N4O2S

MFCD00612634

  • Molecular FormulaC18H22N4O2S
  • Average mass358.458 Da
  • Monoisotopic mass358.146332 Da
  • ChemSpider ID850029

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-[(3-methylbutyl)thio]-7-(phenylmethyl)- [ACD/Index Name]
7-Benzyl-3-methyl-8-(3-methyl-butylsulfanyl)-3,7-dihydro-purine-2,6-dione
7-Benzyl-3-methyl-8-[(3-methylbutyl)sulfanyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Benzyl-3-methyl-8-[(3-methylbutyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Benzyl-3-méthyl-8-[(3-méthylbutyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-benzyl-8-(isopentylthio)-3-methyl-3,7-dihydro-1h-purine-2,6-dione
MFCD00612634
301354-22-3 [RN]
7-benzyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
7-benzyl-3-methyl-8-[(3-methylbutyl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00341128 [DBID]
ZINC00625512 [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: 1.657
    Molar Refractivity: 100.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 803.22
    ACD/KOC (pH 5.5): 4177.02
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 795.48
    ACD/KOC (pH 7.4): 4136.79
    Polar Surface Area: 93 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 274.2±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-015  (Modified Grain method)
    Subcooled liquid VP: 3.19E-012 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):  0.5481
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.769E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.003
      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)    :  -0.3195
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2172
 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):  4.25E-010 Pa (3.19E-012 mm Hg)
  Log Koa (Koawin est  ): 16.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+003 
       Octanol/air (Koa) model:  2.47E+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 =  56.4313 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.274 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    :  998.3
      Log Koc:  2.999 

 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 = 2.908 (BCF = 809.8)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.315E+009  hours   (3.881E+008 days)
    Half-Life from Model Lake : 1.016E+011  hours   (4.234E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0985          4.55         1000       
   Water     12.3            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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