ChemSpider 2D Image | flufenpyr-ethyl | C16H13ClF4N2O4

flufenpyr-ethyl

  • Molecular FormulaC16H13ClF4N2O4
  • Average mass408.732 Da
  • Monoisotopic mass408.049988 Da
  • ChemSpider ID2340733

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

{2-Chloro-4-fluoro-5-[5-méthyl-6-oxo-4-(trifluorométhyl)-1(6H)-pyridazinyl]phénoxy}acétate d'éthyle [French] [ACD/IUPAC Name]
15678174 [Beilstein]
188489-07-8 [RN]
Acetic acid, 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)-1(6H)-pyridazinyl]phenoxy]-, ethyl ester [ACD/Index Name]
Ethyl [2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)-1(6H)-pyridazinyl]phenoxy]acetate
Ethyl {2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)-1(6H)-pyridazinyl]phenoxy}acetate [ACD/IUPAC Name]
Ethyl {2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl]phenoxy}acetate
Ethyl 2-chloro-5-[1,6-dihydro-5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-fluorophenoxyacetate
Ethyl-{2-chlor-4-fluor-5-[5-methyl-6-oxo-4-(trifluormethyl)-1(6H)-pyridazinyl]phenoxy}acetat [German] [ACD/IUPAC Name]
flufenpyr-ethyl [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OEE6QKB5MY [DBID]
UNII:OEE6QKB5MY [DBID]
UNII-OEE6QKB5MY [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3844

    • Chemical Class:

      An ethyl ester resulting from the formal condesnation of the carboxy group of flufenpyr with ethanol. It is used as a contact herbicide for the control of broad-leaved weeds. It acts as a protoporphyr inogen oxidase inhibitor, causing protoporphyrins to accumulate, damaging the membrane structure and cellular function. No longer approved for use in the European Union. ChEBI CHEBI:132056

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

Density: 1.5±0.1 g/cm3
Boiling Point: 440.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 220.0±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.91
ACD/KOC (pH 5.5): 1862.69
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.91
ACD/KOC (pH 7.4): 1862.69
Polar Surface Area: 68 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 280.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  0.7755
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.074E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -7.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6538
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2393
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5251
 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):  7.04E-005 Pa (5.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  0.0906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2591 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5752
      Log Koc:  3.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.494 (BCF = 311.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+006  hours   (5.269E+004 days)
    Half-Life from Model Lake :  1.38E+007  hours   (5.748E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0039          2.19         1000       
   Water     4.33            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  2.75            3.89e+004    0          
     Persistence Time: 7.22e+003 hr

Click to predict properties on the Chemicalize site


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