ChemSpider 2D Image | fluazifop-P | C15H12F3NO4

fluazifop-P

  • Molecular FormulaC15H12F3NO4
  • Average mass327.255 Da
  • Monoisotopic mass327.071838 Da
  • ChemSpider ID82832

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-(R)-fluazifop
(2R)-2-(4-{[5-(Trifluormethyl)-2-pyridinyl]oxy}phenoxy)propansäure [German] [ACD/IUPAC Name]
(2R)-2-(4-{[5-(Trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoic acid [ACD/IUPAC Name]
(2R)-2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
(R)-2-(4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propionic acid [ACD/IUPAC Name]
(R)-2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid
(R)-2-{4-[5-(Trifluoromethyl)-2-pyridyloxy]phenoxy}propionic acid
83066-88-0 [RN]
8852807 [Beilstein]
Acide (2R)-2-(4-{[5-(trifluorométhyl)-2-pyridinyl]oxy}phénoxy)propanoïque [French] [ACD/IUPAC Name]
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  • Miscellaneous

    • Chemical Class:

      A 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has <stereo>R</stereo> configuration. It is the active enantiomer of the herbicide fluazifop and is the major metabolite of flu azifop-P-butyl. ChEBI CHEBI:83599
      A 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the active enantiomer of the herbicide fluazifop and is the major metabolite of fluazifop-P-butyl. ChEBI CHEBI:83599

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

Density: 1.4±0.1 g/cm3
Boiling Point: 429.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 213.8±28.7 °C
Index of Refraction: 1.526
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.07
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 238.8±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) =  3.58
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  Comer,J et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    Subcooled liquid VP: 7.33E-006 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):  40.52
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.986E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -8.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2533
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9972  (months      )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3361
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1065
 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):  0.000977 Pa (7.33E-006 mm Hg)
  Log Koa (Koawin est  ): 11.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0998 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2545 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2012
      Log Koc:  3.304 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  5.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.097E+007  hours   (8.739E+005 days)
    Half-Life from Model Lake : 2.288E+008  hours   (9.533E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.000285        8.21         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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