ChemSpider 2D Image | florasulam | C12H8F3N5O3S

florasulam

  • Molecular FormulaC12H8F3N5O3S
  • Average mass359.284 Da
  • Monoisotopic mass359.029999 Da
  • ChemSpider ID9875220

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[1,2,4]Triazolo[1,5-c]pyrimidine-2-sulfonamide, N-(2,6-difluorophenyl)-8-fluoro-5-methoxy- [ACD/Index Name]
145701-23-1 [RN]
florasulam [BSI] [ISO]
florasulame [French] [BSI] [ISO]
N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide [ACD/IUPAC Name]
N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
N-(2,6-Difluorophényl)-8-fluoro-5-méthoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide [French]
N-(2,6-Difluorphenyl)-8-fluor-5-methoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-sulfonamid [German]
Primus [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00A64ZX8NB [DBID]
UNII:00A64ZX8NB [DBID]
UNII-00A64ZX8NB [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 76.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.11
    ACD/LogD (pH 7.4): -0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.51
    Polar Surface Area: 107 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 204.5±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) =  2.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  461.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.33E-009  (Modified Grain method)
        Subcooled liquid VP: 2.61E-007 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):  82.44
           log Kow used: 2.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10962 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.41E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.483E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.13  (KowWin est)
      Log Kaw used:  -11.239  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.369
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.7216
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.1263  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.4469  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0761
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5528
     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):  3.48E-005 Pa (2.61E-007 mm Hg)
      Log Koa (Koawin est  ): 13.369
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0862 
           Octanol/air (Koa) model:  5.74 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.757 
           Mackay model           :  0.873 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.2713 E-12 cm3/molecule-sec
          Half-Life =     1.706 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.467 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2306
          Log Koc:  3.363 
    
     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 = 0.941 (BCF = 8.724)
           log Kow used: 2.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.871E+009  hours   (3.279E+008 days)
        Half-Life from Model Lake : 8.586E+010  hours   (3.578E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.38  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.29  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       3.06e-006       40.9         1000       
       Water     19.9            4.32e+003    1000       
       Soil      80              8.64e+003    1000       
       Sediment  0.096           3.89e+004    0          
         Persistence Time: 3.39e+003 hr
    
    
    
    
                        

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