Ponazuril C18H14F3N3O6S structure

Flashcard maker : Elizabeth Mcdonald

Molecular Formula C18H14F3N3O6S
Average mass 457.380 Da
Density 1.5┬▒0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 99.9┬▒0.4 cm3
Polarizability 39.6┬▒0.5 10-24cm3
Surface Tension 49.2┬▒3.0 dyne/cm
Molar Volume 303.3┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      242-244 ┬░C LabNetwork LN01312086
    • Experimental Solubility:

      33mg/ml in DMSO MedChem Express HY-17008
  • Miscellaneous
    • Bio Activity:

      Anti-infection MedChem Express HY-17008
      Anti-infection; MedChem Express HY-17008
      Antiparasitic MedChem Express HY-17008
      Toltrazuril sulfone is an antiprotozoal agent that acts upon Coccidia parasites.; IC50 Value:; Target: Antiparasitic; Ponazuril (INN, Toltrazuril sulfone), sold by the Bayer Corporation under the trade name Marquis, is a drug currently approved for the treatment of equine protozoal myeloencephalitis in horses, caused by Sarcocystis neurona. MedChem Express HY-17008
      Toltrazuril sulfone is an antiprotozoal agent that acts upon Coccidia parasites.;IC50 Value:;Target: AntiparasiticPonazuril (INN, Toltrazuril sulfone), sold by the Bayer Corporation under the trade name Marquis, is a drug currently approved for the treatment of equine protozoal myeloencephalitis in horses, caused by Sarcocystis neurona. More recently, veterinarians have been preparing a formulary version of the medication for use in small animals such as cats and dogs against coccidia, an intestinal parasite. Coccidia treatment is far shorter than treatment for EPM. Ponazuril (INN, Toltrazuril sulfone) is useful for Antiprotozoal. MedChem Express HY-17008

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

Density: 1.5┬▒0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.573
Molar Refractivity: 99.9┬▒0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 193.90
ACD/KOC (pH 5.5): 1466.94
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 24.15
ACD/KOC (pH 7.4): 182.71
Polar Surface Area: 121 Å2
Polarizability: 39.6┬▒0.5 10-24cm3
Surface Tension: 49.2┬▒3.0 dyne/cm
Molar Volume: 303.3┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 713.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 312.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.24E-017 (Modified Grain method)
 Subcooled liquid VP: 7.16E-014 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): 0.03263
 log Kow used: 5.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0014922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.35E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.820E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.40 (KowWin est)
 Log Kaw used: -15.750 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 21.150
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1960
 Biowin2 (Non-Linear Model) : 0.0018
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5425 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.9220 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3018
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1053
 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): 9.55E-012 Pa (7.16E-014 mm Hg)
 Log Koa (Koawin est ): 21.150
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.14E+005 
 Octanol/air (Koa) model: 3.47E+008 
 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 = 34.1601 E-12 cm3/molecule-sec
 Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.757 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 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 : 7189
 Log Koc: 3.857 

 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 = 3.459 (BCF = 2879)
 log Kow used: 5.40 (estimated)

 Volatilization from Water:
 Henry LC: 4.35E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.878E+014 hours (1.199E+013 days)
 Half-Life from Model Lake : 3.14E+015 hours (1.308E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 86.88 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 86.15 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 0.000168 7.51 1000 
 Water 2.16 4.32e+003 1000 
 Soil 73.3 8.64e+003 1000 
 Sediment 24.5 3.89e+004 0 
 Persistence Time: 1.07e+004 hr




 

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