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ChemSpider 2D Image | 1-(5-Chloro-2-methylphenyl)-5-methyl-N-(3-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide | C17H16ClN5O

1-(5-Chloro-2-methylphenyl)-5-methyl-N-(3-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC17H16ClN5O
  • Average mass341.795 Da
  • Monoisotopic mass341.104340 Da
  • ChemSpider ID20524034

More details:

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

1-(5-Chlor-2-methylphenyl)-5-methyl-N-(3-pyridinylmethyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(5-Chloro-2-methylphenyl)-5-methyl-N-(3-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(5-Chloro-2-méthylphényl)-5-méthyl-N-(3-pyridinylméthyl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1-(5-chloro-2-methylphenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
1H-1,2,3-Triazole-4-carboxamide, 1-(5-chloro-2-methylphenyl)-5-methyl-N-(3-pyridinylmethyl)- [ACD/Index Name]
1-(5-Chloro-2-methyl-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
1-(5-chloro-2-methylphenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
950230-97-4 [RN]
MFCD09874941

    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: 1.663
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 22.77
    ACD/KOC (pH 5.5): 314.37
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.16
    ACD/KOC (pH 7.4): 347.36
    Polar Surface Area: 73 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 255.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  214.8
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2349.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.742E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -16.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5673
   Biowin2 (Non-Linear Model)     :   0.1607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8192  (months      )
   Biowin4 (Primary Survey Model) :   3.2389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1207
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9119
 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):  6.25E-007 Pa (4.69E-009 mm Hg)
  Log Koa (Koawin est  ): 20.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8 
       Octanol/air (Koa) model:  2.49E+007 
   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 =  13.5418 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.478 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    :  2.787E+005
      Log Koc:  5.445 

 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 = 1.833 (BCF = 68.1)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.303E+015  hours   (9.596E+013 days)
    Half-Life from Model Lake : 2.512E+016  hours   (1.047E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       6.55e-010       19           1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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