ChemSpider 2D Image | 1-[(6-Chloroimidazo[1,2-a]pyridin-3-yl)methyl]-4-phenyl-4-piperidinecarbonitrile | C20H19ClN4

1-[(6-Chloroimidazo[1,2-a]pyridin-3-yl)methyl]-4-phenyl-4-piperidinecarbonitrile

  • Molecular FormulaC20H19ClN4
  • Average mass350.845 Da
  • Monoisotopic mass350.129822 Da
  • ChemSpider ID17478700

More details:

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

1-[(6-Chlorimidazo[1,2-a]pyridin-3-yl)methyl]-4-phenyl-4-piperidincarbonitril [German] [ACD/IUPAC Name]
1-[(6-Chloroimidazo[1,2-a]pyridin-3-yl)methyl]-4-phenyl-4-piperidinecarbonitrile [ACD/IUPAC Name]
1-[(6-Chloroimidazo[1,2-a]pyridin-3-yl)méthyl]-4-phényl-4-pipéridinecarbonitrile [French] [ACD/IUPAC Name]
4-Piperidinecarbonitrile, 1-[(6-chloroimidazo[1,2-a]pyridin-3-yl)methyl]-4-phenyl- [ACD/Index Name]
1-({6-chloroimidazo[1,2-a]pyridin-3-yl}methyl)-4-phenylpiperidine-4-carbonitrile
882748-17-6 [RN]
MFCD08064776 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 102.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 33.79
    ACD/KOC (pH 5.5): 278.69
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 151.43
    ACD/KOC (pH 7.4): 1249.00
    Polar Surface Area: 44 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 278.2±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-011  (Modified Grain method)
    Subcooled liquid VP: 4.62E-009 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):  19.95
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6251 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 :   3.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.312E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -13.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4440
   Biowin2 (Non-Linear Model)     :   0.1836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6745  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1739
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1034
 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):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (Koawin est  ): 17.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  1.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5633 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+005
      Log Koc:  5.050 

 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 = 2.212 (BCF = 163)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.46E+012  hours   (1.441E+011 days)
    Half-Life from Model Lake : 3.774E+013  hours   (1.573E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       1.58e-007       1.95         1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

    Click to predict properties on the Chemicalize site


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