ChemSpider 2D Image | N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]nicotinamide | C23H23N5O

N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]nicotinamide

  • Molecular FormulaC23H23N5O
  • Average mass385.462 Da
  • Monoisotopic mass385.190247 Da
  • ChemSpider ID1300641

More details:






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

3-Pyridinecarboxamide, N-[2-(4-butylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]nicotinamid [German] [ACD/IUPAC Name]
N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]nicotinamide [ACD/IUPAC Name]
N-[2-(4-Butylphényl)-6-méthyl-2H-benzotriazol-5-yl]nicotinamide [French] [ACD/IUPAC Name]
639043-16-6 [RN]
N-[2-(4-butylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]nicotinamide
N-[2-(4-Butyl-phenyl)-6-methyl-2H-benzotriazol-5-yl]-nicotinamide
N-[2-(4-butylphenyl)-6-methyl-2H-benzotriazol-5-yl]pyridine-3-carboxamide
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]pyridine-3-carboxamide

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

ZINC01860918 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.654
    Molar Refractivity: 115.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1891.51
    ACD/KOC (pH 5.5): 7702.45
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1898.11
    ACD/KOC (pH 7.4): 7729.34
    Polar Surface Area: 73 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 313.8±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) =  4.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  605.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  261.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
        Subcooled liquid VP: 5.27E-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):  0.5918
           log Kow used: 4.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6828 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzotriazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.51E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.148E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.45  (KowWin est)
      Log Kaw used:  -16.734  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.184
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8374
       Biowin2 (Non-Linear Model)     :   0.8301
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2276  (months      )
       Biowin4 (Primary Survey Model) :   3.6103  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1743
       Biowin6 (MITI Non-Linear Model):   0.0027
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8839
     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):  7.03E-009 Pa (5.27E-011 mm Hg)
      Log Koa (Koawin est  ): 21.184
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  427 
           Octanol/air (Koa) model:  3.75E+008 
       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 =  11.7432 E-12 cm3/molecule-sec
          Half-Life =     0.911 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.930 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    :  8.697E+006
          Log Koc:  6.939 
    
     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 = 2.729 (BCF = 536.3)
           log Kow used: 4.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.549E+015  hours   (1.062E+014 days)
        Half-Life from Model Lake :  2.78E+016  hours   (1.159E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:              53.37  percent
        Total biodegradation:        0.50  percent
        Total sludge adsorption:    52.87  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       6.11e-008       21.9         1000       
       Water     7.78            1.44e+003    1000       
       Soil      85.4            2.88e+003    1000       
       Sediment  6.84            1.3e+004     0          
         Persistence Time: 3.07e+003 hr
    
    
    
    
                        

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