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ChemSpider 2D Image | flufenacet | C14H13F4N3O2S

flufenacet

  • Molecular FormulaC14H13F4N3O2S
  • Average mass363.331 Da
  • Monoisotopic mass363.066467 Da
  • ChemSpider ID77944

More details:



Featured data source



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

142459-58-3 [RN]
4'-Fluoro-N-isopropyl-2-(5-trifluoromethyl-1,3,4-thiadiazol-2-yloxy)acetanilide [ACD/IUPAC Name]
AC2845000
Acetamide, N-(4-fluorophenyl)-N-(1-methylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]- [ACD/Index Name]
BAY FOE 5043
BAY-FOE 5043
flufenacet [BSI] [ISO]
flufénacet [French] [ISO]
fluthiamide [unacceptable common name]
More...

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

FOE 5043 [DBID]
. [DBID]
46327_RIEDEL [DBID]
HSDB 7011 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3843
    • Chemical Class:

      An aromatic amide that is acetamide in which the amino hydrogens have been replaced by a propan-2-yl and 4-fluorophenyl groups while the methyl hydrogen is replaced by a [5-(trifluoromethyl)-1,3,4-thi adiazol-2-yl]oxy group. ChEBI CHEBI:81920
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 401.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.6±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.49
ACD/KOC (pH 5.5): 1035.82
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.49
ACD/KOC (pH 7.4): 1035.82
Polar Surface Area: 84 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 256.5±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) =  2.39
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  WSSA (1998)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-007  (Modified Grain method)
    MP  (exp database):  76 deg C
    VP  (exp database):  6.75E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 2.16E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.516
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  56 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.616 mg/L
    Wat Sol (Exper. database match) =  56.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.76E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -6.628  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4138
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3640  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0550
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2345
 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):  0.000288 Pa (2.16E-006 mm Hg)
  Log Koa (Koawin est  ): 9.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.00165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.273 
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4526 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1769
      Log Koc:  3.248 

 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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  5.76E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.938E+005  hours   (8073 days)
    Half-Life from Model Lake : 2.114E+006  hours   (8.808E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0109          14.7         1000       
   Water     5.99            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.285           3.89e+004    0          
     Persistence Time: 6.62e+003 hr




                    

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