ChemSpider 2D Image | luxabendazole | C15H12FN3O5S

luxabendazole

  • Molecular FormulaC15H12FN3O5S
  • Average mass365.336 Da
  • Monoisotopic mass365.048157 Da
  • ChemSpider ID65016

More details:






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

2-((Methoxycarbonyl)amino)-1H-benzimidazol-6-yl 4-Fluorobenzenesulfonate
2-[(Methoxycarbonyl)amino]-1H-benzimidazol-6-yl 4-fluorobenzenesulfonate [ACD/IUPAC Name]
2-[(methoxycarbonyl)amino]-1h-benzimidazol-6-yl-4-fluorbenzolsulfonat [ACD/IUPAC Name]
2-[(Methoxycarbonyl)amino]-1H-benzimidazol-6-yl-4-fluorbenzolsulfonat [German] [ACD/IUPAC Name]
4-Fluorobenzènesulfonate de 2-[(méthoxycarbonyl)amino]-1H-benzimidazol-6-yle [French] [ACD/IUPAC Name]
4-Fluorobenzenesulfonic acid 2-[(methoxycarbonyl)amino]-1H-benzimidazol-5-yl ester
90509-02-7 [RN]
Benzenesulfonic acid, 4-fluoro-, 2-[(methoxycarbonyl)amino]-1H-benzimidazol-6-yl ester [ACD/Index Name]
luxabendazol [Spanish] [INN]
luxabendazole [BAN] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14661245 [DBID]
34S1S00GV3 [DBID]
5628 [DBID]
CCRIS 7645 [DBID]
UNII:34S1S00GV3 [DBID]
UNII-34S1S00GV3 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 86.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 31.92
    ACD/KOC (pH 5.5): 403.76
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.13
    ACD/KOC (pH 7.4): 419.02
    Polar Surface Area: 119 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 72.7±3.0 dyne/cm
    Molar Volume: 232.4±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) =  2.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.18  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.47E-013  (Modified Grain method)
        Subcooled liquid VP: 2.38E-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):  25.43
           log Kow used: 2.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.8889 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.59E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.601E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.69  (KowWin est)
      Log Kaw used:  -14.407  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.097
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1568
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9382  (months      )
       Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3429
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0885
     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):  3.17E-008 Pa (2.38E-010 mm Hg)
      Log Koa (Koawin est  ): 17.097
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  94.5 
           Octanol/air (Koa) model:  3.07E+004 
       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 = 201.1750 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.638 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    :  1.108E+004
          Log Koc:  4.045 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
      Kb Half-Life at pH 8:      83.944  years  
      Kb Half-Life at pH 7:     839.445  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.368 (BCF = 23.34)
           log Kow used: 2.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.167E+013  hours   (4.862E+011 days)
        Half-Life from Model Lake : 1.273E+014  hours   (5.304E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.77  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.66  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       3.28e-006       1.28         1000       
       Water     12.7            1.44e+003    1000       
       Soil      87.1            2.88e+003    1000       
       Sediment  0.159           1.3e+004     0          
         Persistence Time: 2.51e+003 hr
    
    
    
    
                        

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