ChemSpider 2D Image | 3-{6-[2-(2,4-Difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide | C22H18F2N4O

3-{6-[2-(2,4-Difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide

  • Molecular FormulaC22H18F2N4O
  • Average mass392.401 Da
  • Monoisotopic mass392.144867 Da
  • ChemSpider ID9807305

More details:

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

3-{6-[2-(2,4-Difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide [ACD/IUPAC Name]
3-{6-[2-(2,4-Difluorophényl)éthyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-méthylbenzamide [French] [ACD/IUPAC Name]
3-{6-[2-(2,4-Difluorphenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamid [German] [ACD/IUPAC Name]
Benzamide, 3-[6-[2-(2,4-difluorophenyl)ethyl]-1,2,4-triazolo[4,3-a]pyridin-3-yl]-4-methyl- [ACD/Index Name]

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: 1.648
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 599.13
ACD/KOC (pH 5.5): 3384.87
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 600.15
ACD/KOC (pH 7.4): 3390.60
Polar Surface Area: 73 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 291.7±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-012  (Modified Grain method)
    Subcooled liquid VP: 3.25E-010 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):  0.1381
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.636E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -14.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6851
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2394  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2899
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2060
 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):  4.33E-008 Pa (3.25E-010 mm Hg)
  Log Koa (Koawin est  ): 19.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.2 
       Octanol/air (Koa) model:  1.61E+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 =  13.4143 E-12 cm3/molecule-sec
      Half-Life =     0.797 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.568 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    :  6.671E+006
      Log Koc:  6.824 

 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 = 3.261 (BCF = 1823)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.248E+013  hours   (9.365E+011 days)
    Half-Life from Model Lake : 2.452E+014  hours   (1.022E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       3.25e-007       19.1         1000       
   Water     2.65            4.32e+003    1000       
   Soil      79.8            8.64e+003    1000       
   Sediment  17.5            3.89e+004    0          
     Persistence Time: 9.86e+003 hr

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