ChemSpider 2D Image | 8-{[4-(4-Methoxyphenyl)-1-piperazinyl]methyl}-3-methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione | C21H28N6O3

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

  • Molecular FormulaC21H28N6O3
  • Average mass412.485 Da
  • Monoisotopic mass412.222290 Da
  • ChemSpider ID4962218

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[[4-(4-methoxyphenyl)-1-piperazinyl]methyl]-3-methyl-7-propyl- [ACD/Index Name]
8-{[4-(4-Methoxyphenyl)-1-piperazinyl]methyl}-3-methyl-7-propyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[4-(4-Methoxyphenyl)-1-piperazinyl]methyl}-3-methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[4-(4-Méthoxyphényl)-1-pipérazinyl]méthyl}-3-méthyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
C692-0063

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

NCGC00111786-01 [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: 1.661
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.46
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 7.90
ACD/KOC (pH 7.4): 142.32
Polar Surface Area: 83 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 307.4±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-017  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  39.44
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.796 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 :   6.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.876E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -16.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2726
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7199  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3333
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1915
 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):  1.35E-011 Pa (1.01E-013 mm Hg)
  Log Koa (Koawin est  ): 18.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+005 
       Octanol/air (Koa) model:  1.25E+006 
   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 = 285.0454 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.017 Min
   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    :  1222
      Log Koc:  3.087 

 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 = 0.934 (BCF = 8.595)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+015  hours   (7.827E+013 days)
    Half-Life from Model Lake : 2.049E+016  hours   (8.539E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       5.46e-005       0.9          1000       
   Water     20.2            4.32e+003    1000       
   Soil      79.7            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 3.35e+003 hr

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