ChemSpider 2D Image | flucarbazone | C12H11F3N4O6S

flucarbazone

  • Molecular FormulaC12H11F3N4O6S
  • Average mass396.299 Da
  • Monoisotopic mass396.035126 Da
  • ChemSpider ID2338984

More details:

Featured data source
The Merck Index Online

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

11343657 [Beilstein]
145026-88-6 [RN]
1H-1,2,4-Triazole-1-carboxamide, 4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]- [ACD/Index Name]
2GWW96W33R
3-Methoxy-4-methyl-5-oxo-N-{[2-(trifluormethoxy)phenyl]sulfonyl}-4,5-dihydro-1H-1,2,4-triazol-1-carboxamid [German] [ACD/IUPAC Name]
3-Methoxy-4-methyl-5-oxo-N-{[2-(trifluoromethoxy)phenyl]sulfonyl}-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide [ACD/IUPAC Name]
3-Méthoxy-4-méthyl-5-oxo-N-{[2-(trifluorométhoxy)phényl]sulfonyl}-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide [French] [ACD/IUPAC Name]
4,5-Dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]-1H-1,2,4-triazole-1-carboxamide
flucarbazone [BSI] [ISO]
T5NNVNJ BVMSWR BOXFFF& D1 EO1 [WLN]
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  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic aci d group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal c rops. ChEBI CHEBI:138417
      An N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifl uoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. ChEBI CHEBI:138417

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 80.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.74
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 239.9±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.75E-009 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):  32.69
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1704
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7523  (months      )
   Biowin4 (Primary Survey Model) :   3.0787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1858
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  2.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9847 E-12 cm3/molecule-sec
      Half-Life =     1.787 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.8
      Log Koc:  2.082 

 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 = 1.098 (BCF = 12.54)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+012  hours   (8.388E+010 days)
    Half-Life from Model Lake : 2.196E+013  hours   (9.15E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       2.8e-006        42.9         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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