ChemSpider 2D Image | 5-(3-Methoxyphenyl)-1-phenyl-N-(2-pyridinylmethyl)-1H-1,2,4-triazole-3-carboxamide | C22H19N5O2

5-(3-Methoxyphenyl)-1-phenyl-N-(2-pyridinylmethyl)-1H-1,2,4-triazole-3-carboxamide

  • Molecular FormulaC22H19N5O2
  • Average mass385.419 Da
  • Monoisotopic mass385.153870 Da
  • ChemSpider ID5000873

More details:

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

1H-1,2,4-Triazole-3-carboxamide, 5-(3-methoxyphenyl)-1-phenyl-N-(2-pyridinylmethyl)- [ACD/Index Name]
5-(3-Methoxyphenyl)-1-phenyl-N-(2-pyridinylmethyl)-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]
5-(3-Methoxyphenyl)-1-phenyl-N-(2-pyridinylmethyl)-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]
5-(3-Méthoxyphényl)-1-phényl-N-(2-pyridinylméthyl)-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]
5-(3-methoxyphenyl)-1-phenyl-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
5-(3-methoxyphenyl)-1-phenyl-N-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
5-(3-methoxyphenyl)-1-phenyl-N-[(pyridin-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
879050-82-5 [RN]
MFCD07606631

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

ASN 14645250 [DBID]
ZINC04999343 [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: 1.655
    Molar Refractivity: 112.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.71
    ACD/KOC (pH 5.5): 646.16
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.75
    ACD/KOC (pH 7.4): 657.43
    Polar Surface Area: 82 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 305.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-014  (Modified Grain method)
    Subcooled liquid VP: 4E-011 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):  133.6
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.640E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -19.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8796
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0429  (months      )
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0946
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0220
 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):  5.33E-009 Pa (4E-011 mm Hg)
  Log Koa (Koawin est  ): 22.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  563 
       Octanol/air (Koa) model:  4.13E+009 
   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 =  51.9234 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.472 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    :  1.692E+006
      Log Koc:  6.229 

 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 = 1.780 (BCF = 60.2)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.769E+017  hours   (1.987E+016 days)
    Half-Life from Model Lake : 5.203E+018  hours   (2.168E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       4.83e-010       4.94         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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