ChemSpider 2D Image | 8-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C25H28N6O2

8-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC25H28N6O2
  • Average mass444.529 Da
  • Monoisotopic mass444.227386 Da
  • ChemSpider ID1162729

More details:

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

1H-Purine-2,6-dione, 8-[[4-(diphenylmethyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[4-(Diphénylméthyl)-1-pipérazinyl]méthyl}-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-((4-(diphenylmethyl)-1-piperazinyl)methyl)-
3,7-Dihydro-1,3-dimethyl-8-((4-(diphenylmethyl)-1-piperazinyl)methyl)-1H-purine-2,6-dione
8-(4-Benzhydryl-piperazin-1-ylmethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
8-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
8-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
8-{[4-(diphenylmethyl)piperazinyl]methyl}-1,3-dimethyl-1,3,7-trihydropurine-2, 6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07401810 [DBID]
BRN 5672576 [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: 655.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.2±34.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 125.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 6.72
    ACD/KOC (pH 5.5): 91.44
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 23.58
    ACD/KOC (pH 7.4): 320.58
    Polar Surface Area: 76 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 342.5±3.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-017  (Modified Grain method)
    Subcooled liquid VP: 3.51E-014 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):  36.03
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.8 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 :   1.74E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.873E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -19.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3816
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7512  (months      )
   Biowin4 (Primary Survey Model) :   2.6402  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6836
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4450
 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):  4.68E-012 Pa (3.51E-014 mm Hg)
  Log Koa (Koawin est  ): 21.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+005 
       Octanol/air (Koa) model:  2.94E+008 
   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 = 248.8314 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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    :  1.933E+004
      Log Koc:  4.286 

 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 = 0.789 (BCF = 6.147)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.094E+017  hours   (2.956E+016 days)
    Half-Life from Model Lake : 7.739E+018  hours   (3.225E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       8.39e-007       1.03         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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