ChemSpider 2D Image | 8-[(4-Benzyl-1-piperidinyl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione | C25H35N5O2

8-[(4-Benzyl-1-piperidinyl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC25H35N5O2
  • Average mass437.578 Da
  • Monoisotopic mass437.279083 Da
  • ChemSpider ID4069765

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-8-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
8-[(4-Benzyl-1-piperidinyl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(4-Benzyl-1-piperidinyl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(4-Benzyl-1-pipéridinyl)méthyl]-1,3-diméthyl-7-(3-méthylbutyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(4-Benzyl-piperidin-1-ylmethyl)-1,3-dimethyl-7-(3-methyl-butyl)-3,7-dihydro-purine-2,6-dione
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
851941-80-5 [RN]
AC1NKC6G
AKOS001837186
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNM000000846801 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 601.2±61.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.4±33.2 °C
    Index of Refraction: 1.627
    Molar Refractivity: 127.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 3.42
    ACD/KOC (pH 5.5): 18.11
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 173.96
    ACD/KOC (pH 7.4): 920.67
    Polar Surface Area: 62 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 359.6±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-015  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.1098
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -12.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5167
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9245  (months      )
   Biowin4 (Primary Survey Model) :   2.8648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6037
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4996
 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):  3.65E-010 Pa (2.74E-012 mm Hg)
  Log Koa (Koawin est  ): 17.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+003 
       Octanol/air (Koa) model:  7.6E+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 = 151.8821 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 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    :  1.986E+004
      Log Koc:  4.298 

 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 = 3.097 (BCF = 1250)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.823E+011  hours   (7.594E+009 days)
    Half-Life from Model Lake : 1.988E+012  hours   (8.284E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0117          1.69         1000       
   Water     7.37            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  19.3            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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