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ChemSpider 2D Image | Albendazole | C12H15N3O2S

Albendazole

  • Molecular FormulaC12H15N3O2S
  • Average mass265.331 Da
  • Monoisotopic mass265.088501 Da
  • ChemSpider ID1998

More details:



Featured data source



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

((Propylthio)-5 1H-benzimidazolyl-2) carbamate de methyle [French]
[5-(Propylsulfanyl)-1H-benzimidazol-2-yl]carbamate de méthyle [French] [ACD/IUPAC Name]
259-414-7 [EINECS]
54965-21-8 [RN]
Albendazol [Spanish] [INN]
Albendazolum [Latin] [INN]
carbamic acid, [5-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester
Carbamic acid, N-[5-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester [ACD/Index Name]
Hydrogéno[6-(propylsulfanyl)-1H-benzimidazol-2-yl]carbonimidate de méthyle [French] [ACD/IUPAC Name]
More...

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

A4673_SIGMA [DBID]
AIDS007895 [DBID]
AIDS-007895 [DBID]
BAS 00439961 [DBID]
C01779 [DBID]
CHEBI:16664 [DBID]
ChemDiv1_000190 [DBID]
ChemDivAM_000003 [DBID]
D00134 [DBID]
DivK1c_000704 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      OFF-WHITE POWDER NIH Clinical Collection [SMR000036735]
    • Safety:

      48/22 LKT Labs [A4606]
      53-20-36-45 Alfa Aesar H25925
      61 Alfa Aesar H25925
      Danger Alfa Aesar H25925
      GHS08 Biosynth Q-200604
      H360-H302 Alfa Aesar H25925
      H373 LKT Labs [A4606]
      None LKT Labs [A4606]
      P281-P264-P301+P312-P308+P313-P405-P501a Alfa Aesar H25925
      T Abblis Chemicals AB1009519
      TOXIC Alfa Aesar H25925
      Warning Biosynth Q-200604
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar H25925
      Xn LKT Labs [A4606]
    • Target Organs:

      Antibiotic;Microtubule Associated inhibitor TargetMol T1152
    • Compound Source:

      synthetic Microsource [01503903]
    • Bio Activity:

      Albendazole is a member of the benzimidazole compounds used as a drug indicated for the treatment of a variety of worm infestations. MedChem Express
      Albendazole is a member of the benzimidazole compounds used as a drug indicated for the treatment of a variety of worm infestations.; Target: Antiparasitic; Albendazole, marketed as Albenza (United States), Eskazole, Zentel, Andazol and Alworm, is a benzimidazole drug used for the treatment of a variety of parasitic worm infestations. MedChem Express HY-B0223
      Albendazole is a member of the benzimidazole compounds used as a drug indicated for the treatment of a variety of worm infestations.;Target: AntiparasiticAlbendazole, marketed as Albenza (United States), Eskazole, Zentel, Andazol and Alworm, is a benzimidazole drug used for the treatment of a variety of parasitic worm infestations. Although this use is widespread in the United States, the U.S. Food and Drug Administration (FDA) has not approved albendazole for this indication. It is marketed by Amedra Pharmaceuticals. Albendazole was first discovered at the SmithKline Animal Health Laboratories in 1972. It is a broad spectrum anthelmintic, effective against roundworms, tapeworms, and flukes of domestic animals and humans.Albendazole has been used as an anthelmintic and for control of flukes in a variety of animal species, including cattle, sheep, goats, swine, camels, dogs, cats, elephants, poultry and . In many countries, it is very commonly used for ruminant livestock. Fo MedChem Express HY-B0223
      Anthelmintic. Investigated for treatment of chronic stronglyoidiasis, and for microsporidiosis in AIDS patients Zerenex Molecular [ZBioX-0637]
      Anti-infection MedChem Express HY-B0223
      Anti-infection; MedChem Express HY-B0223
      Antiparasitic MedChem Express HY-B0223
      Microbiology & Virology; Cell Cycle/Checkpoint TargetMol T1152
      Microtubule TargetMol T1152
  • Gas Chromatography

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: 1.634
Molar Refractivity: 72.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 57.66
ACD/KOC (pH 5.5): 496.97
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.26
ACD/KOC (pH 7.4): 1148.51
Polar Surface Area: 92 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 203.2±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    MP  (exp database):  209 deg C
    Subcooled liquid VP: 1.33E-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):  40.76
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -11.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.5623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0036
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4426
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.9297 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1871
      Log Koc:  3.272 

 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 = 1.715 (BCF = 51.83)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+010  hours   (5.208E+008 days)
    Half-Life from Model Lake : 1.364E+011  hours   (5.681E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       8.37e-006       1.22         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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