ChemSpider 2D Image | 3-Butyl-7-ethyl-8-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-3,7-dihydro-1H-purine-2,6-dione | C22H30N6O4S


  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID11012708

More details:

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

1H-Purine-2,6-dione, 3-butyl-7-ethyl-3,7-dihydro-8-[[4-(phenylsulfonyl)-1-piperazinyl]methyl]- [ACD/Index Name]
3-Butyl-7-ethyl-8-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Butyl-7-ethyl-8-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Butyl-7-éthyl-8-{[4-(phénylsulfonyl)-1-pipérazinyl]méthyl}-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 126.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 14.62
ACD/KOC (pH 5.5): 228.14
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.70
ACD/KOC (pH 7.4): 260.55
Polar Surface Area: 116 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 338.1±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  789.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-019  (Modified Grain method)
    Subcooled liquid VP: 6.17E-016 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):  24.79
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.199E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -16.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5529
   Biowin2 (Non-Linear Model)     :   0.0903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2160  (months      )
   Biowin4 (Primary Survey Model) :   3.1490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5218
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3580
 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):  8.23E-014 Pa (6.17E-016 mm Hg)
  Log Koa (Koawin est  ): 18.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+007 
       Octanol/air (Koa) model:  1.06E+006 
   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 = 163.3798 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 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    :  3531
      Log Koc:  3.548 

 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 = 0.763 (BCF = 5.799)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.847E+015  hours   (1.186E+014 days)
    Half-Life from Model Lake : 3.106E+016  hours   (1.294E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.0124          1.57         1000       
   Water     26.6            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  0.0937          1.3e+004     0          
     Persistence Time: 1.6e+003 hr


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