ChemSpider 2D Image | Oxibendazole | C12H15N3O3

Oxibendazole

  • Molecular FormulaC12H15N3O3
  • Average mass249.266 Da
  • Monoisotopic mass249.111343 Da
  • ChemSpider ID4461

More details:



Featured data source



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

(5-Propoxy-1H-benzimidazol-2-yl)carbamate de méthyle [French] [ACD/IUPAC Name]
022N12KJ0X
20559-55-1 [RN]
243-877-7 [EINECS]
3437
Carbamic acid, N-(6-propoxy-1H-benzimidazol-2-yl)-, methyl ester [ACD/Index Name]
Loditac
Methyl (5-propoxy-1H-benzimidazol-2-yl)carbamate [ACD/IUPAC Name]
Methyl-(5-propoxy-1H-benzimidazol-2-yl)carbamat [German] [ACD/IUPAC Name]
More...

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

AIDS007902 [DBID]
AIDS-007902 [DBID]
AJ-119/34637010 [DBID]
DivK1c_000096 [DBID]
KBio1_000096 [DBID]
KBio2_002179 [DBID]
KBio2_004747 [DBID]
KBio2_007315 [DBID]
KBio3_002864 [DBID]
KBioGR_001411 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      None LKT Labs [O9334]
    • Compound Source:

      synthetic Microsource [01503373]
    • Bio Activity:

      Anti-infection MedChem Express HY-B0299
      Anti-infection; MedChem Express HY-B0299
      Antiparasitic MedChem Express HY-B0299
      Oxibendazole is a broad-spectrum anthelmintic MedChem Express
      Oxibendazole is a broad-spectrum anthelmintic ; Target: Antiparasitic; Oxibendazole is a benzimidazole drug that is used to protect against roundworms, strongyles, threadworms, pinworms and lungworm infestations in horses and some domestic pets. MedChem Express HY-B0299
      Oxibendazole is a broad-spectrum anthelmintic ;Target: AntiparasiticOxibendazole is a benzimidazole drug that is used to protect against roundworms, strongyles, threadworms, pinworms and lungworm infestations in horses and some domestic pets. It is usually white to yellowish in appearance, and may take the form of a powder or a tablet. From Wikipedia. MedChem Express HY-B0299

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 6.61
ACD/KOC (pH 5.5): 86.77
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.44
ACD/KOC (pH 7.4): 386.25
Polar Surface Area: 76 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 191.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-009  (Modified Grain method)
    MP  (exp database):  230 deg C
    Subcooled liquid VP: 4.49E-007 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):  139.3
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.616E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8403
   Biowin2 (Non-Linear Model)     :   0.9386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.1583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6206
 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):  5.99E-005 Pa (4.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.644 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.0969 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425.7
      Log Koc:  2.629 

 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 = 1.314 (BCF = 20.62)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.964E+009  hours   (2.485E+008 days)
    Half-Life from Model Lake : 6.506E+010  hours   (2.711E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       1.3e-005        1.22         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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