ChemSpider 2D Image | Flubendazole | C16H12FN3O3

Flubendazole

  • Molecular FormulaC16H12FN3O3
  • Average mass313.283 Da
  • Monoisotopic mass313.086273 Da
  • ChemSpider ID32932

More details:

Featured data source
The Merck Index Online

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

[5-(4-Fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate de méthyle [French] [ACD/IUPAC Name]
[5-(4-Fluorobenzoyl)-1H-benzimidazol-2-yl]carbamic Acid Methyl Ester
250-624-4 [EINECS]
31430-15-6 [RN]
5-(p-Fluorobenzoyl)-2-benzimidazolecarbamic Acid Methyl Ester
Biovermin [Trade name]
carbamic acid, [6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-, methyl ester
Carbamic acid, N-[5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-, methyl ester [ACD/Index Name]
Carbamicacid, [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-methylester
DD6497500
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3904 [DBID]
MFCD00871999 [DBID]
R 17889 [DBID]
34091_RIEDEL [DBID]
AIDS084892 [DBID]
AIDS-084892 [DBID]
CCRIS 4480 [DBID]
CCRIS 4693 [DBID]
CCRIS 937 [DBID]
NSC 313680 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      P02CA05 Wikidata Q241992

    • Target Organs:

      Microtubule Associated inhibitor TargetMol T0009

    • Chemical Class:

      A member of the class of mebendazole in which the benzoyl group is replaced by a <ital>p</ital>-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. ChEBI CHEBI:77095
      A member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatmen t of nematodal infections. ChEBI CHEBI:77095

    • Bio Activity:

      Anti-infection MedChem Express HY-B0294
      Anti-infection; MedChem Express HY-B0294
      Antiparasitic MedChem Express HY-B0294
      Cell Cycle/Checkpoint TargetMol T0009
      Flubendazole is a potent broad spectrum anthelmintic. MedChem Express
      Flubendazole is a potent broad spectrum anthelmintic.; Target: Antiparasitic; Flubendazole is an anthelmintic. MedChem Express HY-B0294
      Flubendazole is a potent broad spectrum anthelmintic.;Target: AntiparasiticFlubendazole is an anthelmintic. It is also available for human use to treat worm infections[1]. MedChem Express HY-B0294
      microtubulin TargetMol T0009

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 66.44
ACD/KOC (pH 5.5): 670.17
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.61
ACD/KOC (pH 7.4): 782.79
Polar Surface Area: 84 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 216.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    MP  (exp database):  260 deg C
    Subcooled liquid VP: 8.3E-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):  33.76
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -13.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1252
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   3.5806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0703
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3034
 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):  1.11E-006 Pa (8.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  7.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4781 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1854
      Log Koc:  3.268 

 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 = 0.699 (BCF = 4.996)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.658E+012  hours   (6.909E+010 days)
    Half-Life from Model Lake : 1.809E+013  hours   (7.537E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.46e-006       1.88         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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