ChemSpider 2D Image | N-[2-(5-Fluoro-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)-4-piperidinecarboxamide | C21H22FN7O

N-[2-(5-Fluoro-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)-4-piperidinecarboxamide

  • Molecular FormulaC21H22FN7O
  • Average mass407.444 Da
  • Monoisotopic mass407.186981 Da
  • ChemSpider ID17487632

More details:

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

4-Piperidinecarboxamide, N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)- [ACD/Index Name]
4-piperidinecarboxamide, N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)-
N-[2-(5-Fluor-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(5-Fluoro-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-[2-(5-Fluoro-1H-indol-3-yl)éthyl]-1-(7H-purin-6-yl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(9H-Purin-6-yl)-piperidine-4-carboxylic acid [2-(5-fluoro-1H-indol-3-yl)-ethyl]-amide
921145-92-8 [RN]
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-(7H-purin-6-yl)piperidine-4-carboxamide
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-4-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: 821.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 119.4±3.0 kJ/mol
    Flash Point: 450.6±34.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 2.88
    ACD/KOC (pH 5.5): 30.27
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 51.65
    ACD/KOC (pH 7.4): 542.31
    Polar Surface Area: 103 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 77.2±3.0 dyne/cm
    Molar Volume: 287.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-017  (Modified Grain method)
    Subcooled liquid VP: 5.99E-014 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):  1.316
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9003.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -21.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1969
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3065
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9156
 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):  7.99E-012 Pa (5.99E-014 mm Hg)
  Log Koa (Koawin est  ): 23.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+005 
       Octanol/air (Koa) model:  1.05E+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 = 243.8891 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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    :  2.083E+005
      Log Koc:  5.319 

 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 = 1.293 (BCF = 19.64)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.3E+019  hours   (2.208E+018 days)
    Half-Life from Model Lake : 5.781E+020  hours   (2.409E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       2.21e-009       1.05         1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr

    Click to predict properties on the Chemicalize site


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