ChemSpider 2D Image | Diclazuril | C17H9Cl3N4O2

Diclazuril

  • Molecular FormulaC17H9Cl3N4O2
  • Average mass407.638 Da
  • Monoisotopic mass405.979095 Da
  • ChemSpider ID401855

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

(4-Chlorophenyl)[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl]acetonitrile [ACD/IUPAC Name]
(4-Chlorophényl)[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phényl]acétonitrile [French] [ACD/IUPAC Name]
(4-Chlorphenyl)[2,6-dichlor-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl]acetonitril [German] [ACD/IUPAC Name]
(p-Chlorophenyl)(2,6-dichloro-4-(4,5-dihydro-3,5-dioxo-as-triazin-2(3H)-yl)phenyl)acetonitrile
(p-Chlorophenyl)[2,6-dichloro-4-(4,5-dihydro-3,5-dioxo-as-triazin-2(3H)-yl)phenyl]acetonitrile
2,6-Dichloro-a-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)benzeneacetonitrile
2,6-Dichloro-α-(4-chlorophenyl)-4-(4,5- dihydro-3,5-dioxo-1,2,4-triazin-2(3H)- yl)benzeneacetonitrile
Benzeneacetonitrile, 2,6-dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)- [ACD/Index Name]
Diclazuril, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34057_RIEDEL [DBID]
36Y27D2J4I [DBID]
AIDS008313 [DBID]
AIDS-008313 [DBID]
D03794 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.702
Molar Refractivity: 100.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 289.48
ACD/KOC (pH 5.5): 1829.03
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 16.15
ACD/KOC (pH 7.4): 102.06
Polar Surface Area: 86 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 260.2±7.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  1.259
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.671E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3132
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5961  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6984  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3584
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8708
 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):  2.48E-010 Pa (1.86E-012 mm Hg)
  Log Koa (Koawin est  ): 14.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+004 
       Octanol/air (Koa) model:  161 
   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 =  11.8682 E-12 cm3/molecule-sec
      Half-Life =     0.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.815 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    :  9651
      Log Koc:  3.985 

 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 = 2.071 (BCF = 117.8)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.987E+009  hours   (3.328E+008 days)
    Half-Life from Model Lake : 8.713E+010  hours   (3.631E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0622          21.6         1000       
   Water     5.49            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.79            3.89e+004    0          
     Persistence Time: 6.05e+003 hr




                    

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