ChemSpider 2D Image | 8-(4-Ethyl-1-piperazinyl)-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione | C24H28N6O2

8-(4-Ethyl-1-piperazinyl)-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC24H28N6O2
  • Average mass432.518 Da
  • Monoisotopic mass432.227386 Da
  • ChemSpider ID1092562

More details:






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

1H-Purine-2,6-dione, 8-(4-ethyl-1-piperazinyl)-3,7-dihydro-1,3-dimethyl-7-(1-naphthalenylmethyl)- [ACD/Index Name]
8-(4-Ethyl-1-piperazinyl)-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(4-Ethyl-1-piperazinyl)-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(4-Éthyl-1-pipérazinyl)-1,3-diméthyl-7-(1-naphtylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(4-Ethylpiperazin-1-yl)-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
309938-18-9 [RN]
8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

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

MLS000050772 [DBID]
SMR000078342 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 654.9±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: 349.9±34.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 124.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 12.31
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 73.93
    ACD/KOC (pH 7.4): 567.12
    Polar Surface Area: 65 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 326.7±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) =  3.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  691.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  301.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.32E-016  (Modified Grain method)
        Subcooled liquid VP: 2.88E-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):  0.9828
           log Kow used: 3.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.8712 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 :   1.73E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.343E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.85  (KowWin est)
      Log Kaw used:  -16.150  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.000
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1311
       Biowin2 (Non-Linear Model)     :   0.0005
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7337  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6477  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6129
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6818
     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):  3.84E-011 Pa (2.88E-013 mm Hg)
      Log Koa (Koawin est  ): 20.000
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.81E+004 
           Octanol/air (Koa) model:  2.45E+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 = 210.3115 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.610 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    :  1.337E+004
          Log Koc:  4.126 
    
     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 = 2.267 (BCF = 184.9)
           log Kow used: 3.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.038E+014  hours   (2.933E+013 days)
        Half-Life from Model Lake : 7.678E+015  hours   (3.199E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:              23.72  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.45  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       2.09e-005       1.22         1000       
       Water     4.22            4.32e+003    1000       
       Soil      94.6            8.64e+003    1000       
       Sediment  1.21            3.89e+004    0          
         Persistence Time: 7.97e+003 hr
    
    
    
    
                        

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