ChemSpider 2D Image | Sulazuril | C17H15Cl2N3O5S

Sulazuril

  • Molecular FormulaC17H15Cl2N3O5S
  • Average mass444.289 Da
  • Monoisotopic mass443.010956 Da
  • ChemSpider ID59313

More details:

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

1,2,4-Triazine-3,5(2H,4H)-dione, 2-[3,5-dichloro-4-[4-(methylsulfonyl)phenoxy]phenyl]dihydro-1-methyl- [ACD/Index Name]
108258-89-5 [RN]
2-{3,5-Dichlor-4-[4-(methylsulfonyl)phenoxy]phenyl}-1-methyl-1,2,4-triazinan-3,5-dion [German] [ACD/IUPAC Name]
2-{3,5-Dichloro-4-[4-(methylsulfonyl)phenoxy]phenyl}-1-methyl-1,2,4-triazinane-3,5-dione [ACD/IUPAC Name]
2-{3,5-Dichloro-4-[4-(méthylsulfonyl)phénoxy]phényl}-1-méthyl-1,2,4-triazinane-3,5-dione [French] [ACD/IUPAC Name]
2136B7T7KE
sulazuril [French] [INN]
Sulazuril [INN] [USAN]
sulazurilo [Spanish] [INN]
сулазурил [Russian] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6604 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.77
ACD/KOC (pH 5.5): 511.87
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.72
ACD/KOC (pH 7.4): 511.36
Polar Surface Area: 104 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 298.0±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-016  (Modified Grain method)
    Subcooled liquid VP: 3.15E-013 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):  746.9
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4563.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.027E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -14.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3031
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7460  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9532  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3322
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6422
 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):  4.2E-011 Pa (3.15E-013 mm Hg)
  Log Koa (Koawin est  ): 14.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+004 
       Octanol/air (Koa) model:  71.6 
   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 =  16.5883 E-12 cm3/molecule-sec
      Half-Life =     0.645 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.737 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    :  1479
      Log Koc:  3.170 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.991E+012  hours   (2.496E+011 days)
    Half-Life from Model Lake : 6.535E+013  hours   (2.723E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0113          15.5         1000       
   Water     52.2            4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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