ChemSpider 2D Image | 7-(4-Chlorophenyl)-2-cyclohexyl[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile | C19H17ClN4

7-(4-Chlorophenyl)-2-cyclohexyl[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile

  • Molecular FormulaC19H17ClN4
  • Average mass336.818 Da
  • Monoisotopic mass336.114166 Da
  • ChemSpider ID1224043

More details:

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

[1,2,4]Triazolo[1,5-a]pyridine-8-carbonitrile, 7-(4-chlorophenyl)-2-cyclohexyl- [ACD/Index Name]
7-(4-Chlorophenyl)-2-cyclohexyl[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile [ACD/IUPAC Name]
7-(4-Chlorophényl)-2-cyclohexyl[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile [French] [ACD/IUPAC Name]
7-(4-Chlorphenyl)-2-cyclohexyl[1,2,4]triazolo[1,5-a]pyridin-8-carbonitril [German] [ACD/IUPAC Name]
7-(4-chlorophenyl)-2-cyclohexyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
860610-95-3 [RN]
MFCD03787172 [MDL number]

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

MLS000541359 [DBID]
SMR000126217 [DBID]
ZINC01396370 [DBID]

    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: 1.696
    Molar Refractivity: 96.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 621.26
    ACD/KOC (pH 5.5): 3475.54
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 621.28
    ACD/KOC (pH 7.4): 3475.64
    Polar Surface Area: 54 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 250.7±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-010  (Modified Grain method)
    Subcooled liquid VP: 4.79E-008 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):  0.05339
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.541E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.8071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0910  (months      )
   Biowin4 (Primary Survey Model) :   3.0627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0739
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8202
 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):  6.39E-006 Pa (4.79E-008 mm Hg)
  Log Koa (Koawin est  ): 15.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0943 E-12 cm3/molecule-sec
      Half-Life =     0.964 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.423E+006
      Log Koc:  6.153 

 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 = 3.699 (BCF = 5000)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+008  hours   (4.433E+006 days)
    Half-Life from Model Lake : 1.161E+009  hours   (4.836E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00077         23.1         1000       
   Water     3.25            1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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