ChemSpider 2D Image | N-Butyl-1-(3-chloro-4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide | C15H19ClN4O2

N-Butyl-1-(3-chloro-4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC15H19ClN4O2
  • Average mass322.790 Da
  • Monoisotopic mass322.119659 Da
  • ChemSpider ID20523760

More details:






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

1H-1,2,3-Triazole-4-carboxamide, N-butyl-1-(3-chloro-4-methoxyphenyl)-5-methyl- [ACD/Index Name]
N-Butyl-1-(3-chlor-4-methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
N-Butyl-1-(3-chloro-4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
N-Butyl-1-(3-chloro-4-méthoxyphényl)-5-méthyl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1-(3-Chloro-4-methoxy-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid butylamide
951896-62-1 [RN]
N-butyl-1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide

    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: 1.597
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.37
    ACD/KOC (pH 5.5): 631.16
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 47.05
    ACD/KOC (pH 7.4): 517.62
    Polar Surface Area: 69 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 252.5±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):  487.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.75E-010  (Modified Grain method)
        Subcooled liquid VP: 5.69E-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):  5.359
           log Kow used: 3.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  127.83 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.58E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.350E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.78  (KowWin est)
      Log Kaw used:  -13.642  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.422
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9166
       Biowin2 (Non-Linear Model)     :   0.9775
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3904  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6998  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2950
       Biowin6 (MITI Non-Linear Model):   0.0569
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0130
     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):  7.59E-006 Pa (5.69E-008 mm Hg)
      Log Koa (Koawin est  ): 17.422
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.395 
           Octanol/air (Koa) model:  6.49E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.935 
           Mackay model           :  0.969 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.4903 E-12 cm3/molecule-sec
          Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.942 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.91E+004
          Log Koc:  4.281 
    
     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 = 2.209 (BCF = 161.7)
           log Kow used: 3.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.885E+012  hours   (7.855E+010 days)
        Half-Life from Model Lake : 2.057E+013  hours   (8.569E+011 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       9.08e-008       13.9         1000       
       Water     11.2            900          1000       
       Soil      87.2            1.8e+003     1000       
       Sediment  1.58            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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