ChemSpider 2D Image | 6-piperazin-1-yl-9H-purine | C9H12N6

6-piperazin-1-yl-9H-purine

  • Molecular FormulaC9H12N6
  • Average mass204.232 Da
  • Monoisotopic mass204.112350 Da
  • ChemSpider ID3037833

More details:






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

245449-95-0 [RN]
6-(1-Piperazinyl)-7H-purin [German] [ACD/IUPAC Name]
6-(1-Piperazinyl)-7H-purine [ACD/IUPAC Name]
6-(1-Pipérazinyl)-7H-purine [French] [ACD/IUPAC Name]
6-(piperazin-1-yl)-9H-purine
6-piperazin-1-yl-9H-purine
7H-Purine, 6-(1-piperazinyl)- [ACD/Index Name]
9H-purine, 6-(1-piperazinyl)-
6-(1-piperazinyl)-9H-purine
6-(1-Piperazinyl)purine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 537.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.8±27.3 °C
    Index of Refraction: 1.676
    Molar Refractivity: 56.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): -2.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.98
    Polar Surface Area: 70 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 75.6±3.0 dyne/cm
    Molar Volume: 149.8±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) =  -0.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
        Subcooled liquid VP: 7.18E-007 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):  3.446e+004
           log Kow used: -0.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.17E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.162E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.26  (KowWin est)
      Log Kaw used:  -13.768  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.508
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5989
       Biowin2 (Non-Linear Model)     :   0.2681
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5175  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3084  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1483
       Biowin6 (MITI Non-Linear Model):   0.0353
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7324
     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):  9.57E-005 Pa (7.18E-007 mm Hg)
      Log Koa (Koawin est  ): 13.508
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0313 
           Octanol/air (Koa) model:  7.91 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.531 
           Mackay model           :  0.715 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 305.7361 E-12 cm3/molecule-sec
          Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.189 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  143.8
          Log Koc:  2.158 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.007E+012  hours   (8.361E+010 days)
        Half-Life from Model Lake : 2.189E+013  hours   (9.121E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.48e-008       0.84         1000       
       Water     46.1            900          1000       
       Soil      53.8            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 978 hr
    
    
    
    
                        

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