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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...

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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