ChemSpider 2D Image | Toltrazuril | C18H14F3N3O4S

Toltrazuril

  • Molecular FormulaC18H14F3N3O4S
  • Average mass425.382 Da
  • Monoisotopic mass425.065704 Da
  • ChemSpider ID61859

More details:






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

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]- [ACD/Index Name]
1-Methyl-3-(3-methyl-4-{4-[(trifluormethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinan-2,4,6-trion [German] [ACD/IUPAC Name]
1-Methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione [ACD/IUPAC Name]
1-Méthyl-3-(3-méthyl-4-{4-[(trifluorométhyl)sulfanyl]phénoxy}phényl)-1,3,5-triazinane-2,4,6-trione [French] [ACD/IUPAC Name]
1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
1-Methyl-3-[4-[p-[(trifluoromethyl)thio]phenoxy]-m-tolyl]-s-triazine-2,4,6(1H,3H,5H)-trione
5576
69004-03-1 [RN]
Bay Vi 9142
QVZ3IAR3JS
More...

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

34000_RIEDEL [DBID]
AIDS093046 [DBID]
AIDS-093046 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      410 LKT Labs [T5946]
      50/53 LKT Labs [T5946]
      N Abblis Chemicals AB1009480
      N LKT Labs [T5946]
      UN 3077 9/PG 3 LKT Labs [T5946]
    • Target Organs:

      Others TargetMol T1061
    • Compound Source:

      synthetic; BAY-Vi-9142 Microsource [01505681]
    • Bio Activity:

      Anti-infection MedChem Express HY-B0175
      Anti-infection; MedChem Express HY-B0175
      Antiparasitic MedChem Express HY-B0175
      Others TargetMol T1061
      Toltrazuril is an antiprotozoal agent that acts upon Coccidia parasites. MedChem Express
      Toltrazuril is an antiprotozoal agent that acts upon Coccidia parasites.; Target: Antiparasitic; Toltrazuril is an antiprotozoal agent that acts upon Coccidia parasites. MedChem Express HY-B0175
      Toltrazuril is an antiprotozoal agent that acts upon Coccidia parasites.;Target: Antiparasitic;Toltrazuril is an antiprotozoal agent that acts upon Coccidia parasites. Toltrazuril induces changes in the fine structure of coccidian development stages that are mainly due to a swelling of the endoplasmatic reticulum and of the Golgi apparatus and to abnormalities in the peri-nuclear space, disturbance in nuclear division. ;Treated with toltrazuril showed a considerably lower mean opg to that of group C (5.78 opg versus 144.62 opg) (p < 0.05) and a FOCR of 97.7 %. The higher efficacy (99.23 %) was observed at 15 days post treatment; however, the average efficacy of the drug remained extremely high (> 90 %) for all the study. MedChem Express HY-B0175

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: 1.640
Molar Refractivity: 99.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 294.55
ACD/KOC (pH 5.5): 1979.92
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 37.27
ACD/KOC (pH 7.4): 250.51
Polar Surface Area: 104 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 274.9±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-015  (Modified Grain method)
    Subcooled liquid VP: 1.45E-012 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):  0.005942
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9401e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -13.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2112
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2066
   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):  1.93E-010 Pa (1.45E-012 mm Hg)
  Log Koa (Koawin est  ): 20.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+004 
       Octanol/air (Koa) model:  3.47E+007 
   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 =  45.6789 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.810 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    :  2.742E+004
      Log Koc:  4.438 

 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 = 4.308 (BCF = 2.031e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+012  hours   (9.198E+010 days)
    Half-Life from Model Lake : 2.408E+013  hours   (1.003E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.000657        5.62         1000       
   Water     0.813           4.32e+003    1000       
   Soil      55.2            8.64e+003    1000       
   Sediment  44              3.89e+004    0          
     Persistence Time: 1.4e+004 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form