ChemSpider 2D Image | 4,6-dichloro-7-(2,4,5-trichlorophenoxy)-2-trifluoromethylbenzimidazole | C14H4Cl5F3N2O


  • Molecular FormulaC14H4Cl5F3N2O
  • Average mass450.455 Da
  • Monoisotopic mass447.871826 Da
  • ChemSpider ID151782

More details:

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

1H-Benzimidazole, 4,6-dichloro-7-(2,4,5-trichlorophenoxy)-2-(trifluoromethyl)- [ACD/Index Name]
1H-benzimidazole, 5,7-dichloro-4-(2,4,5-trichlorophenoxy)-2-(trifluoromethyl)-
264-130-1 [EINECS]
4,6-Dichlor-7-(2,4,5-trichlorphenoxy)-2-(trifluormethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
4,6-Dichloro-7-(2,4,5-trichlorophenoxy)-2-(trifluoromethyl)-1H-benzimidazole [ACD/IUPAC Name]
4,6-Dichloro-7-(2,4,5-trichlorophénoxy)-2-(trifluorométhyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
63405-99-2 [RN]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 481.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 245.0±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 6.13
    ACD/BCF (pH 5.5): 23815.29
    ACD/KOC (pH 5.5): 40978.22
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 1119.14
    ACD/KOC (pH 7.4): 1925.68
    Polar Surface Area: 38 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 258.9±3.0 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) =  6.64
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  526.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.12E-011  (Modified Grain method)
        Subcooled liquid VP: 5.74E-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):  0.00318
           log Kow used: 6.64 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00079824 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.56E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.679E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.64  (KowWin est)
      Log Kaw used:  -6.195  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.835
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.7675
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   0.5996  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.1739  (months      )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3251
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2836
     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):  7.65E-007 Pa (5.74E-009 mm Hg)
      Log Koa (Koawin est  ): 12.835
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.92 
           Octanol/air (Koa) model:  1.68 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  0.993 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.1448 E-12 cm3/molecule-sec
          Half-Life =     9.343 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =   112.114 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.478E+005
          Log Koc:  5.170 
     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 = 4.410 (BCF = 2.572e+004)
           log Kow used: 6.64 (estimated)
     Volatilization from Water:
        Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.966E+004  hours   (3319 days)
        Half-Life from Model Lake : 8.692E+005  hours   (3.622E+004 days)
     Removal In Wastewater Treatment:
        Total removal:              93.60  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.82  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       0.0582          224          1000       
       Water     0.8             4.32e+003    1000       
       Soil      51.6            8.64e+003    1000       
       Sediment  47.5            3.89e+004    0          
         Persistence Time: 1.31e+004 hr

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