Flubendazole C16H12FN3O3 structure

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Molecular Formula C16H12FN3O3
Average mass 313.283 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 82.4±0.3 cm3
Polarizability 32.7±0.5 10-24cm3
Surface Tension 64.7±3.0 dyne/cm
Molar Volume 216.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      260 °C LKT Labs
      [F4679]
      260 °C Jean-Claude Bradley Open Melting Point Dataset 22534
      290 °C Biosynth Q-201119
      260 °C (Decomposes) LabNetwork LN00189200
    • Experimental Boiling Point:

      290 °C LabNetwork LN00189200
    • Experimental Solubility:

      DMSO 1 mg/mL; Water <1 mg/mL MedChem Express HY-B0294
      Insoluble in water. LKT Labs
      [F4679]
      No data available MedChem Express HY-B0294
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-28296]
    • Safety:

      20/21/22 Novochemy
      [NC-28296]
      20/21/36/37/39 Novochemy
      [NC-28296]
      319 315 335 LKT Labs
      [F4679]
      36/37/38 LKT Labs
      [F4679]
      GHS07; GHS09 Novochemy
      [NC-28296]
      H332; H403 Novochemy
      [NC-28296]
      IRRITANT Matrix Scientific 090688
      P261; P262 Biosynth Q-201119
      P301+P310; P337+P313 Novochemy
      [NC-28296]
      Warning Novochemy
      [NC-28296]
      Xi LKT Labs
      [F4679]
      Xn Novochemy
      [NC-28296]
    • Target Organs:

      Microtubule Associated inhibitor TargetMol T0009
    • Bio Activity:

      Anti-infection MedChem Express HY-B0294
      Anti-infection; MedChem Express HY-B0294
      Antiparasitic MedChem Express HY-B0294
      Cell Cycle/Checkpoint TargetMol T0009
      Flubendazole is a potent broad spectrum anthelmintic. MedChem Express
      Flubendazole is a potent broad spectrum anthelmintic.; Target: Antiparasitic; Flubendazole is an anthelmintic. MedChem Express HY-B0294
      Flubendazole is a potent broad spectrum anthelmintic.;Target: AntiparasiticFlubendazole is an anthelmintic. It is also available for human use to treat worm infections[1]. MedChem Express HY-B0294
      microtubulin TargetMol T0009

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 66.44
ACD/KOC (pH 5.5): 670.17
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.61
ACD/KOC (pH 7.4): 782.79
Polar Surface Area: 84 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 216.9±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) = 2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 520.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 222.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.24E-011 (Modified Grain method)
 MP (exp database): 260 deg C
 Subcooled liquid VP: 8.3E-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): 33.76
 log Kow used: 2.91 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 194.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.25E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.735E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.91 (KowWin est)
 Log Kaw used: -13.593 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.503
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1252
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0307 (months )
 Biowin4 (Primary Survey Model) : 3.5806 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0703
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3034
 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): 1.11E-006 Pa (8.3E-009 mm Hg)
 Log Koa (Koawin est ): 16.503
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.71 
 Octanol/air (Koa) model: 7.82E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.99 
 Mackay model : 0.995 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 136.4781 E-12 cm3/molecule-sec
 Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.940 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 : 1854
 Log Koc: 3.268 

 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 = 0.699 (BCF = 4.996)
 log Kow used: 2.91 (estimated)

 Volatilization from Water:
 Henry LC: 6.25E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.658E+012 hours (6.909E+010 days)
 Half-Life from Model Lake : 1.809E+013 hours (7.537E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 4.99 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.88 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 1.46e-006 1.88 1000 
 Water 11.2 1.44e+003 1000 
 Soil 88.6 2.88e+003 1000 
 Sediment 0.227 1.3e+004 0 
 Persistence Time: 2.64e+003 hr




 

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