ChemSpider 2D Image | Fomesafen | C15H10ClF3N2O6S

Fomesafen

  • Molecular FormulaC15H10ClF3N2O6S
  • Average mass438.763 Da
  • Monoisotopic mass437.990021 Da
  • ChemSpider ID46694

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Fomesafen [BSI] [ISO]
276-439-9 [EINECS]
5-[2-Chlor-4-(trifluormethyl)phenoxy]-N-(methylsulfonyl)-2-nitrobenzamid [German] [ACD/IUPAC Name]
5-[2-Chlor-4-(trifluormethyl)phenoxy]-N-(methylsulfonyl)-2-nitrobenzolcarboximidsäure [German] [ACD/IUPAC Name]
5-[2-Chloro-4-(trifluoromethyl)phenoxy]-N-(methylsulfonyl)-2-nitrobenzamide [ACD/IUPAC Name]
5-[2-Chloro-4-(trifluorométhyl)phénoxy]-N-(méthylsulfonyl)-2-nitrobenzamide [French] [ACD/IUPAC Name]
5-[2-Chloro-4-(trifluoromethyl)phenoxy]-N-(methylsulfonyl)-2-nitrobenzenecarboximidic acid [ACD/IUPAC Name]
72178-02-0 [RN]
8165046
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46325_RIEDEL [DBID]
EPA Pesticide Chemical Code 123802 [DBID]
HSDB 6660 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An <element>N</element>-sulfonylcarboxamide that is <element>N</element>-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromet hyl)phenoxy group at position 5. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. ChEBI CHEBI:81925
      An N-sulfonylcarboxamide that is N-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromet; hyl)phenoxy group at position 5. A p rotoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81925

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: 1.566
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.43
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.71
Polar Surface Area: 127 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 278.7±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) =  3.41
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-012  (Modified Grain method)
    MP  (exp database):  220 deg C
    VP  (exp database):  7.50E-07 mm Hg at 50 deg C
    Subcooled liquid VP: 7.09E-010 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):  2.385
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64348 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -10.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7437  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4775
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2544
 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):  9.45E-008 Pa (7.09E-010 mm Hg)
  Log Koa (Koawin est  ): 13.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.7 
       Octanol/air (Koa) model:  6.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4759 E-12 cm3/molecule-sec
      Half-Life =     7.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    86.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.101E+004
      Log Koc:  4.042 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  7.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+009  hours   (6.786E+007 days)
    Half-Life from Model Lake : 1.777E+010  hours   (7.403E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.00182         174          1000       
   Water     7.57            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 6.16e+003 hr




                    

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