ChemSpider 2D Image | Fenbendazole | C15H13N3O2S

Fenbendazole

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID3217

More details:



Featured data source



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

[5-(Phénylsulfanyl)-1H-benzimidazol-2-yl]carbamate de méthyle [French] [ACD/IUPAC Name]
256-145-7 [EINECS]
43210-67-9 [RN]
5-(Phenylthio)-2-benzimidazolecarbamic Acid Methyl Ester
Carbamic acid, N-[6-(phenylthio)-1H-benzimidazol-2-yl]-, methyl ester [ACD/Index Name]
Fenbendazole [Wiki]
Hydrogéno[6-(phénylsulfanyl)-1H-benzimidazol-2-yl]carbonimidate de méthyle [French] [ACD/IUPAC Name]
Methanol, 1-methoxy-1-[[6-(phenylthio)-1H-benzimidazol-2-yl]imino]-, (E)- [ACD/Index Name]
Methyl [5-(phenylsulfanyl)-1H-benzimidazol-2-yl]carbamate [ACD/IUPAC Name]
Methyl hydrogen [6-(phenylsulfanyl)-1H-benzimidazol-2-yl]carbonimidate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

35032_RIEDEL [DBID]
AIDS007898 [DBID]
AIDS-007898 [DBID]
CCRIS 7309 [DBID]
DivK1c_000257 [DBID]
F5396_SIGMA [DBID]
KBio1_000257 [DBID]
KBio2_001734 [DBID]
KBio2_004302 [DBID]
KBio2_006870 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-201109
      H315; H319; H335 Biosynth Q-201109
      None LKT Labs [F1650]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201109
      Warning Biosynth Q-201109
    • Target Organs:

      Antiparasitic TargetMol T1141
    • Compound Source:

      synthetic Microsource [01501016]
    • Bio Activity:

      Anti-infection MedChem Express HY-B0413
      Antiparasitic MedChem Express HY-B0413
      Antiparasitic TargetMol T1141
      Fenbendazole is a broad spectrum benzimidazole anthelmintic used against gastrointestinal parasites. MedChem Express
      Fenbendazole is a broad spectrum benzimidazole anthelmintic used against gastrointestinal parasites.; Target: Antiparasitic; Fenbendazole is a broad spectrum benzimidazole anthelmintic used against gastrointestinal parasites including: giardia, roundworms, hookworms, whipworms, the taenia species of tapeworms(It is effective against the Taenia species of tapeworm but not against the common tapeworm, Dipylidium caninum.), pinworms, aelurostrongylus, paragonimiasis, strongyles and strongyloides and can be administered to sheep, cattle, horses, fish, dogs, cats, rabbits and seals. MedChem Express HY-B0413
      Microbiology & Virology TargetMol T1141
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 541.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.2±27.9 °C
Index of Refraction: 1.679
Molar Refractivity: 83.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 30.61
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 16.92
Polar Surface Area: 96 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 220.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-011  (Modified Grain method)
    MP  (exp database):  233 dec deg C
    Subcooled liquid VP: 7.53E-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):  6.379
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.674E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -12.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8127
   Biowin2 (Non-Linear Model)     :   0.8273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1557
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2113
 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):  1E-006 Pa (7.53E-009 mm Hg)
  Log Koa (Koawin est  ): 16.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99 
       Octanol/air (Koa) model:  4.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2235 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 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    :  1.2E+004
      Log Koc:  4.079 

 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 = 2.265 (BCF = 184)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+011  hours   (4.874E+009 days)
    Half-Life from Model Lake : 1.276E+012  hours   (5.317E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       1.45e-005       1.2          1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.85            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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