ChemSpider 2D Image | Benzyl {4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-1-piperazinyl}acetate | C24H32N6O4

Benzyl {4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-1-piperazinyl}acetate

  • Molecular FormulaC24H32N6O4
  • Average mass468.549 Da
  • Monoisotopic mass468.248505 Da
  • ChemSpider ID11081461

More details:






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

{4-[3-Méthyl-7-(3-méthylbutyl)-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl]-1-pipérazinyl}acétate de benzyle [French] [ACD/IUPAC Name]
1-Piperazineacetic acid, 4-[2,3,6,7-tetrahydro-3-methyl-7-(3-methylbutyl)-2,6-dioxo-1H-purin-8-yl]-, phenylmethyl ester [ACD/Index Name]
Benzyl {4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-1-piperazinyl}acetate [ACD/IUPAC Name]
Benzyl-{4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-1-piperazinyl}acetat [German] [ACD/IUPAC Name]
benzyl 2-(4-(7-isopentyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl)acetate
benzyl 2-{4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperazin-1-yl}acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 91.20
ACD/KOC (pH 5.5): 844.77
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.64
ACD/KOC (pH 7.4): 969.25
Polar Surface Area: 100 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 352.8±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-018  (Modified Grain method)
    Subcooled liquid VP: 7.47E-015 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):  1.401
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -16.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4162
   Biowin2 (Non-Linear Model)     :   0.0987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8163  (months      )
   Biowin4 (Primary Survey Model) :   2.8296  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3446
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2147
 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):  9.96E-013 Pa (7.47E-015 mm Hg)
  Log Koa (Koawin est  ): 19.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E+006 
       Octanol/air (Koa) model:  1.72E+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 = 160.6085 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 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    :  2441
      Log Koc:  3.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.923E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.172  days   
  Kb Half-Life at pH 7:      41.724  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.923 (BCF = 83.75)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+015  hours   (5.894E+013 days)
    Half-Life from Model Lake : 1.543E+016  hours   (6.429E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.00138         1.6          1000       
   Water     9.53            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.654           1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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