ChemSpider 2D Image | N-[2-(4-Butylphenyl)-6-chloro-2H-benzotriazol-5-yl]-2-furamide | C21H19ClN4O2

N-[2-(4-Butylphenyl)-6-chloro-2H-benzotriazol-5-yl]-2-furamide

  • Molecular FormulaC21H19ClN4O2
  • Average mass394.854 Da
  • Monoisotopic mass394.119659 Da
  • ChemSpider ID1655128

More details:






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

2-Furancarboxamide, N-[2-(4-butylphenyl)-6-chloro-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
N-[2-(4-Butylphenyl)-6-chlor-2H-benzotriazol-5-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[2-(4-Butylphenyl)-6-chloro-2H-benzotriazol-5-yl]-2-furamide [ACD/IUPAC Name]
N-[2-(4-Butylphényl)-6-chloro-2H-benzotriazol-5-yl]-2-furamide [French] [ACD/IUPAC Name]
689750-75-2 [RN]
Furan-2-carboxylic acid [2-(4-butyl-phenyl)-6-chloro-2H-benzotriazol-5-yl]-amide
N-[2-(4-butylphenyl)-6-chloro-2H-1,2,3-benzotriazol-5-yl]-2-furamide
N-[2-(4-butylphenyl)-6-chloro-2H-benzotriazol-5-yl]furan-2-carboxamide
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]furan-2-carboxamide

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

ZINC02861340 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.80
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3107.03
    ACD/KOC (pH 5.5): 11000.50
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3101.41
    ACD/KOC (pH 7.4): 10980.62
    Polar Surface Area: 73 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 293.6±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) =  4.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  587.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  253.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.21E-013  (Modified Grain method)
        Subcooled liquid VP: 1.6E-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):  0.2323
           log Kow used: 4.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1121 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzotriazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.31E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.165E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.86  (KowWin est)
      Log Kaw used:  -14.025  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.885
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7504
       Biowin2 (Non-Linear Model)     :   0.6220
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2893  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5187  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2123
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4600
     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):  2.13E-008 Pa (1.6E-010 mm Hg)
      Log Koa (Koawin est  ): 18.885
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  141 
           Octanol/air (Koa) model:  1.88E+006 
       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 =  45.7514 E-12 cm3/molecule-sec
          Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.805 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  4.715E+006
          Log Koc:  6.674 
    
     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 = 3.043 (BCF = 1105)
           log Kow used: 4.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.036E+012  hours   (2.099E+011 days)
        Half-Life from Model Lake : 5.494E+013  hours   (2.289E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              72.78  percent
        Total biodegradation:        0.64  percent
        Total sludge adsorption:    72.13  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       1.4e-005        5.61         1000       
       Water     8.78            900          1000       
       Soil      76.4            1.8e+003     1000       
       Sediment  14.8            8.1e+003     0          
         Persistence Time: 2.15e+003 hr
    
    
    
    
                        

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