ChemSpider 2D Image | 8-(4-Benzyl-1-piperidinyl)-3-methyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione | C22H27N5O2

8-(4-Benzyl-1-piperidinyl)-3-methyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H27N5O2
  • Average mass393.482 Da
  • Monoisotopic mass393.216461 Da
  • ChemSpider ID568669

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-(2-methyl-2-propen-1-yl)-8-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
8-(4-Benzyl-1-piperidinyl)-3-methyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(4-Benzyl-1-piperidinyl)-3-methyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(4-Benzyl-1-pipéridinyl)-3-méthyl-7-(2-méthyl-2-propén-1-yl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(4-Benzyl-piperidin-1-yl)-3-methyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione
8-(4-benzylpiperidin-1-yl)-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-(4-benzylpiperidino)-3-methyl-7-(2-methylallyl)xanthine

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

BAS 07401895 [DBID]
MLS000076027 [DBID]
MLS000103501 [DBID]
SMR000014472 [DBID]
ZINC01263850 [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: 1.659
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 399.76
ACD/KOC (pH 5.5): 2534.84
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.35
ACD/KOC (pH 7.4): 2525.93
Polar Surface Area: 70 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 306.3±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-016  (Modified Grain method)
    Subcooled liquid VP: 3.78E-013 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):  0.05978
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -11.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5377
   Biowin2 (Non-Linear Model)     :   0.0812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0220  (months      )
   Biowin4 (Primary Survey Model) :   2.9284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4040
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3403
 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):  5.04E-011 Pa (3.78E-013 mm Hg)
  Log Koa (Koawin est  ): 17.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E+004 
       Octanol/air (Koa) model:  3.7E+004 
   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 = 123.8257 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  6257
      Log Koc:  3.796 

 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 = 3.583 (BCF = 3825)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+010  hours   (8.202E+008 days)
    Half-Life from Model Lake : 2.147E+011  hours   (8.948E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.0258          1.9          1000       
   Water     4.92            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  47.2            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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