ChemSpider 2D Image | p-Hydroxyfenbendazole | C15H13N3O3S

p-Hydroxyfenbendazole

  • Molecular FormulaC15H13N3O3S
  • Average mass315.347 Da
  • Monoisotopic mass315.067749 Da
  • ChemSpider ID135203

More details:

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

{6-[(4-Hydroxyphényl)sulfanyl]-1H-benzimidazol-2-yl}carbamate de méthyle [French] [ACD/IUPAC Name]
72447-64-4 [RN]
Carbamic acid, N-[6-[(4-hydroxyphenyl)thio]-1H-benzimidazol-2-yl]-, methyl ester [ACD/Index Name]
Methyl {6-[(4-hydroxyphenyl)sulfanyl]-1H-benzimidazol-2-yl}carbamate [ACD/IUPAC Name]
Methyl-{6-[(4-hydroxyphenyl)sulfanyl]-1H-benzimidazol-2-yl}carbamat [German] [ACD/IUPAC Name]
p-Hydroxyfenbendazole
4'-hydroxyfenbendazole
4-Hydroxyfenbendazole
5-(p-Hydroxyphenyl)thio-2-carbomethoxyaminobenzimidazole
C21884
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzimidazoles that is fenbendazole in which the hydrogen at position 4 on the phenyl ring has been replaced by a hydroxy group. ChEBI CHEBI:140184

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.741
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 67.98
ACD/KOC (pH 5.5): 591.67
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 127.97
ACD/KOC (pH 7.4): 1113.84
Polar Surface Area: 113 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 84.5±5.0 dyne/cm
Molar Volume: 210.7±5.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-013  (Modified Grain method)
    Subcooled liquid VP: 9.42E-011 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):  50.23
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.767E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -16.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7928
   Biowin2 (Non-Linear Model)     :   0.6103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1473
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1692
 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):  1.26E-008 Pa (9.42E-011 mm Hg)
  Log Koa (Koawin est  ): 19.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  239 
       Octanol/air (Koa) model:  1.56E+007 
   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 = 221.2610 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.943E+004
      Log Koc:  4.289 

 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 = 1.895 (BCF = 78.52)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+015  hours   (4.808E+013 days)
    Half-Life from Model Lake : 1.259E+016  hours   (5.245E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.01e-007       1.16         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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