ChemSpider 2D Image | [1-(7H-Purin-6-yl)-4-piperidinyl]{4-[2-(2-pyridinyl)ethyl]-1-piperazinyl}methanone | C22H28N8O

[1-(7H-Purin-6-yl)-4-piperidinyl]{4-[2-(2-pyridinyl)ethyl]-1-piperazinyl}methanone

  • Molecular FormulaC22H28N8O
  • Average mass420.511 Da
  • Monoisotopic mass420.238617 Da
  • ChemSpider ID17489783

More details:

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

[1-(7H-Purin-6-yl)-4-piperidinyl]{4-[2-(2-pyridinyl)ethyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
[1-(7H-Purin-6-yl)-4-piperidinyl]{4-[2-(2-pyridinyl)ethyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
[1-(7H-Purin-6-yl)-4-pipéridinyl]{4-[2-(2-pyridinyl)éthyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [1-(7H-purin-6-yl)-4-piperidinyl][4-[2-(2-pyridinyl)ethyl]-1-piperazinyl]- [ACD/Index Name]
methanone, [1-(9H-purin-6-yl)-4-piperidinyl][4-[2-(2-pyridinyl)ethyl]-1-piperazinyl]-
[1-(7H-purin-6-yl)piperidin-4-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
[1-(9H-Purin-6-yl)-piperidin-4-yl]-[4-(2-pyridin-2-yl-ethyl)-piperazin-1-yl]-methanone
[1-(9H-purin-6-yl)piperidin-4-yl]{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}methanone
921055-86-9 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 715.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.6±3.0 kJ/mol
    Flash Point: 386.7±32.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): -0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 7.79
    ACD/KOC (pH 7.4): 133.95
    Polar Surface Area: 94 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 321.2±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-012 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):  1.462e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4446e+005 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 :   9.71E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.693E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -23.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2471
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4170  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4022
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8295
 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):  1.51E-010 Pa (1.13E-012 mm Hg)
  Log Koa (Koawin est  ): 23.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+004 
       Octanol/air (Koa) model:  2.35E+011 
   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 = 357.0707 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.567 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    :  1.365E+005
      Log Koc:  5.135 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+022  hours   (5.152E+020 days)
    Half-Life from Model Lake : 1.349E+023  hours   (5.62E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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-012       0.719        1000       
   Water     51.1            4.32e+003    1000       
   Soil      48.8            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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