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ChemSpider 2D Image | Triclabendazole | C14H9Cl3N2OS

Triclabendazole

  • Molecular FormulaC14H9Cl3N2OS
  • Average mass359.658 Da
  • Monoisotopic mass357.950104 Da
  • ChemSpider ID45565

More details:



Featured data source



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

1H-Benzimidazole, 6-chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)- [ACD/Index Name]
5003
5-Chlor-6-(2,3-dichlorphenoxy)-2-(methylsulfanyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylsulfanyl)-1H-benzimidazole [ACD/IUPAC Name]
5-Chloro-6-(2,3-dichlorophénoxy)-2-(méthylsulfanyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzimidazole
5-Chloro-6-(2,3-dichlorophenoxy)-2-methylthio-1H-benzimidazole
68786-66-3 [RN]
DD6747000
Fasinex [Trade name]
More...

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

4784C8E03O [DBID]
UNII:4784C8E03O [DBID]
A3375/0143230 [DBID]
CGA 89317 [DBID]
CGA-89317 [DBID]
UNII-4784C8E03O [DBID]
ZINC00538495 [DBID]
ZINC01444556 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 076003
      Treat as potentially harmful. OU Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Microtubule Associated inhibitor TargetMol T0838
    • Bio Activity:

      Anthelmintic (with active sulfoxide metabolite) Zerenex Molecular [ZBioX-0345]
      Cell Cycle/Checkpoint TargetMol T0838
      Cell Cycle/DNA Damage MedChem Express HY-B0621
      Cell Cycle/DNA Damage; MedChem Express HY-B0621
      Microtubule/Tubulin MedChem Express HY-B0621
      Triclabendazole(CGA89317) is a benzimidazole, it binds to tubulin impairing intracellular transport mechanisms and interferes with protein synthesis. MedChem Express
      Triclabendazole(CGA89317) is a benzimidazole, it binds to tubulin impairing intracellular transport mechanisms and interferes with protein synthesis.; Target: Microtubule/Tubulin; Triclabendazole treatment produces percentage decreases of the fluke egg output by 15.3%, 4.3% and 36.6%, respectively, in sheep, dairy cows and heifers, these results indicate the presence of TCBZ-resistant Fasciola hepatica in sheep and cattle on this farm [1]. MedChem Express HY-B0621
      Triclabendazole(CGA89317) is a benzimidazole, it binds to tubulin impairing intracellular transport mechanisms and interferes with protein synthesis.;Target: Microtubule/Tubulin;Triclabendazole treatment produces percentage decreases of the fluke egg output by 15.3%, 4.3% and 36.6%, respectively, in sheep, dairy cows and heifers, these results indicate the presence of TCBZ-resistant Fasciola hepatica in sheep and cattle on this farm [1]. Triclabendazole sulphoxide (50 mg/mL) results in extensive damage to the tegument of triclabendazole-susceptible F. hepatica, whereas triclabendazole-resistant flukes shows only localized and relatively minor disruption of the tegument covering the spines [2].;Triclabendazole is metabolized into a number of compounds, depending on the route of administration, plasma levels peak at 18-24 hours (Triclabendazole sulphoxide) and 36-48 hours (Triclabendazole sulphone), neither Triclabendazole nor any toher metabolites can be detected in plasma. Triclabe MedChem Express HY-B0621
      Tubulin TargetMol T0838

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

Density: 1.6±0.1 g/cm3
Boiling Point: 495.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.7±31.5 °C
Index of Refraction: 1.724
Molar Refractivity: 89.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13356.68
ACD/KOC (pH 5.5): 30970.77
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 10528.45
ACD/KOC (pH 7.4): 24412.83
Polar Surface Area: 63 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 225.8±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-011  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  0.1031
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1610
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7265  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1026
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7494
 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):  6.03E-007 Pa (4.52E-009 mm Hg)
  Log Koa (Koawin est  ): 13.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98 
       Octanol/air (Koa) model:  21.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3047 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.371E+004
      Log Koc:  4.375 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.556 (BCF = 3596)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+007  hours   (4.865E+005 days)
    Half-Life from Model Lake : 1.274E+008  hours   (5.307E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0164          7.71         1000       
   Water     2.2             4.32e+003    1000       
   Soil      65.7            8.64e+003    1000       
   Sediment  32              3.89e+004    0          
     Persistence Time: 9.37e+003 hr




                    

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