ChemSpider 2D Image | N-(4-Chlorobenzyl)-1-(7H-purin-6-yl)-3-piperidinecarboxamide | C18H19ClN6O

N-(4-Chlorobenzyl)-1-(7H-purin-6-yl)-3-piperidinecarboxamide

  • Molecular FormulaC18H19ClN6O
  • Average mass370.836 Da
  • Monoisotopic mass370.130890 Da
  • ChemSpider ID17487419

More details:

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

3-Piperidinecarboxamide, N-[(4-chlorophenyl)methyl]-1-(7H-purin-6-yl)- [ACD/Index Name]
3-piperidinecarboxamide, N-[(4-chlorophenyl)methyl]-1-(9H-purin-6-yl)-
N-(4-Chlorbenzyl)-1-(7H-purin-6-yl)-3-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-1-(7H-purin-6-yl)-3-piperidinecarboxamide [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-1-(7H-purin-6-yl)-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(9H-Purin-6-yl)-piperidine-3-carboxylic acid 4-chloro-benzylamide
921118-59-4 [RN]
N-(4-chlorobenzyl)-1-(9H-purin-6-yl)piperidine-3-carboxamide
N-[(4-chlorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 732.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.9±3.0 kJ/mol
    Flash Point: 396.6±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 3.03
    ACD/KOC (pH 5.5): 31.58
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 53.62
    ACD/KOC (pH 7.4): 558.98
    Polar Surface Area: 87 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 71.9±3.0 dyne/cm
    Molar Volume: 266.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-015  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  35.3
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23620 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -17.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3935
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8640  (months      )
   Biowin4 (Primary Survey Model) :   3.0648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2582
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2294
 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):  7.05E-010 Pa (5.29E-012 mm Hg)
  Log Koa (Koawin est  ): 20.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+003 
       Octanol/air (Koa) model:  2.79E+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 = 263.6554 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.209 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    :  1.838E+004
      Log Koc:  4.264 

 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 = 1.209 (BCF = 16.19)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+016  hours   (7.227E+014 days)
    Half-Life from Model Lake : 1.892E+017  hours   (7.884E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.27e-007       0.974        1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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