ChemSpider 2D Image | 1,3-Dimethyl-8-[(4-methyl-1-piperazinyl)methyl]-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione | C24H28N6O2

1,3-Dimethyl-8-[(4-methyl-1-piperazinyl)methyl]-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC24H28N6O2
  • Average mass432.518 Da
  • Monoisotopic mass432.227386 Da
  • ChemSpider ID580346

More details:






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

1,3-Dimethyl-8-[(4-methyl-1-piperazinyl)methyl]-7-(1-naphthylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-8-[(4-methyl-1-piperazinyl)methyl]-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-8-[(4-méthyl-1-pipérazinyl)méthyl]-7-(1-naphtylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-Dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[(4-methyl-1-piperazinyl)methyl]-7-(1-naphthalenylmethyl)- [ACD/Index Name]
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(naphthalen-1-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
851939-85-0 [RN]
AC1LDGZC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000080668 [DBID]
MLS000101862 [DBID]
SMR000016445 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 636.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.0±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: 1.77
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.86
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 37.58
    ACD/KOC (pH 7.4): 369.48
    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) =  2.02
    
     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):  35.99
           log Kow used: 2.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  57.203 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 :   4.48E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.669E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.02  (KowWin est)
      Log Kaw used:  -17.737  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.757
          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)    :  -0.7180
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.7151
     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  ): 19.757
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.81E+004 
           Octanol/air (Koa) model:  1.4E+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 = 277.4091 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.761 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    :  9395
          Log Koc:  3.973 
    
     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 = 0.857 (BCF = 7.197)
           log Kow used: 2.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.718E+016  hours   (1.132E+015 days)
        Half-Life from Model Lake : 2.965E+017  hours   (1.235E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.26  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.17  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       1.41e-006       0.925        1000       
       Water     22.8            4.32e+003    1000       
       Soil      77.1            8.64e+003    1000       
       Sediment  0.0949          3.89e+004    0          
         Persistence Time: 3.06e+003 hr
    
    
    
    
                        

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