ChemSpider 2D Image | Ponazuril | C18H14F3N3O6S

Ponazuril

  • Molecular FormulaC18H14F3N3O6S
  • Average mass457.380 Da
  • Monoisotopic mass457.055542 Da
  • ChemSpider ID2312474

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1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-[3-methyl-4-[4-[(trifluoromethyl)sulfonyl]phenoxy]phenyl]- [ACD/Index Name]
1-Methyl-3-(3-methyl-4-(4-((trifluoromethyl)sulfonyl)phenoxy)phenyl)-1,3,5-triazinane-2,4,6-trione
1-Methyl-3-(3-methyl-4-{4-[(trifluormethyl)sulfonyl]phenoxy}phenyl)-1,3,5-triazinan-2,4,6-trion [German] [ACD/IUPAC Name]
1-Methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfonyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione [ACD/IUPAC Name]
1-Méthyl-3-(3-méthyl-4-{4-[(trifluorométhyl)sulfonyl]phénoxy}phényl)-1,3,5-triazinane-2,4,6-trione [French] [ACD/IUPAC Name]
1-Methyl-3-[4-[p-[(trifluoromethyl)sulfonyl]phenoxy]-m-tolyl]-s-triazine-2,4,6(1H,3H,5H)-trione
69004-04-2 [RN]
7770
JPW84AS66U
Marquis [Trade name]
More...
  • Experimental Physico-chemical Properties
  • 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 Agency’s 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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