ChemSpider 2D Image | 8-(4-{[(7,7-Dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}-1-piperazinyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C22H32N6O5S

8-(4-{[(7,7-Dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}-1-piperazinyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H32N6O5S
  • Average mass492.592 Da
  • Monoisotopic mass492.215485 Da
  • ChemSpider ID2729858

More details:

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

1H-Purine-2,6-dione, 8-[4-[[(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl]-1-piperazinyl]-7-ethyl-3,7-dihydro-3-methyl- [ACD/Index Name]
8-(4-{[(7,7-Dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}-1-piperazinyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(4-{[(7,7-Dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}-1-piperazinyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(4-{[(7,7-Diméthyl-2-oxobicyclo[2.2.1]hept-1-yl)méthyl]sulfonyl}-1-pipérazinyl)-7-éthyl-3-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, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 125.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 66.29
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 65.96
Polar Surface Area: 133 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 315.8±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  797.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-020  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  5.462
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  371.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.853E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -17.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0533
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4091  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5199  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3342
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3661
 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):  5.09E-014 Pa (3.82E-016 mm Hg)
  Log Koa (Koawin est  ): 20.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E+007 
       Octanol/air (Koa) model:  7.85E+007 
   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 = 119.1536 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 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    :  287.3
      Log Koc:  2.458 

 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 = 1.252 (BCF = 17.87)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.904E+016  hours   (2.043E+015 days)
    Half-Life from Model Lake : 5.349E+017  hours   (2.229E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000541        2.15         1000       
   Water     11.7            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.8e+003 hr

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