ChemSpider 2D Image | fluazifop-butyl | C19H20F3NO4

fluazifop-butyl

  • Molecular FormulaC19H20F3NO4
  • Average mass383.362 Da
  • Monoisotopic mass383.134430 Da
  • ChemSpider ID46142

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12O1Z35LQA
2-(4-{[5-(Trifluorométhyl)-2-pyridinyl]oxy}phénoxy)propanoate de butyle [French] [ACD/IUPAC Name]
2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic Acid Butyl Ester
274-125-6 [EINECS]
69806-50-4 [RN]
Butyl 2-(4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoate [ACD/IUPAC Name]
Butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
Butyl 2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionate
Butyl-2-(4-{[5-(trifluormethyl)-2-pyridinyl]oxy}phenoxy)propanoat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SL 236 [DBID]
TS 7236 [DBID]
36783_RIEDEL [DBID]
46276_FLUKA [DBID]
46276_RIEDEL [DBID]
BRN 1510062 [DBID]
C11029 [DBID]
Caswell No. 460C [DBID]
EPA Pesticide Chemical Code 122805 [DBID]
HSDB 6644 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Danger Biosynth W-104585
      GHS08; GHS09 Biosynth W-104585
      H360; H410 Biosynth W-104585
      P201; P273; P308+P313; P501 Biosynth W-104585
    • Chemical Class:

      A carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. ChEBI CHEBI:132963
  • Gas Chromatography
    • Retention Index (Kovats):

      2273 (estimated with error: 89) NIST Spectra mainlib_291842, mainlib_290488, replib_290100, replib_378559
      2190 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 69806504; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      2203 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 69806504; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2219.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 69806504; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2183.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 100 0C (1 min) ^ 30 0C/min -> 150 0C (1 min) ^ 3 0C/min -> 205 0C ^ 10 0C/min -> 260 0C (23 min); CAS no: 69806504; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Heberer, T.; Butz, S.; Stan, H.-J., Detection of 30 acidic herbicides and related compounds as their pentafluorobenzylic derivatives using gas chromatography/mass spectrometry, J. AOAC Int., 77(6), 1994, 1587-1604.) NIST Spectra nist ri
      2185.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 25 min hold at 260 0C; CAS no: 69806504; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Butz, S.; Stan, H.-J., Determination of chlorophenoxy and other acidic herbicide residues in ground water by capillary gas chromatography of their alkyl esters formed by rapid derivatization using various chloroformates, J. Chromatogr., 643, 1993, 227-238.) NIST Spectra nist ri
    • Retention Index (Linear):

      2234 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 69806504; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      2242 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 69806504; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.5±28.7 °C
Index of Refraction: 1.498
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 820.03
ACD/KOC (pH 5.5): 4239.54
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 820.05
ACD/KOC (pH 7.4): 4239.62
Polar Surface Area: 58 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 313.7±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) =  5.34
    Log Kow (Exper. database match) =  4.50
       Exper. Ref:  Tomlin,C (1994)
    Log Kow (Exper. database match) =  4.50
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-006  (Modified Grain method)
    MP  (exp database):  5 deg C
    BP  (exp database):  154 @ 0.02 mm Hg deg C
    VP  (exp database):  2.48E-07 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5568
       log Kow used: 4.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994) @ pH 6.5
     Water Sol (Exper. database match) =  2 mg/L (20 deg C)
        Exper. Ref:  USDA PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0753 mg/L
    Wat Sol (Exper. database match) =  1.00
       Exper. Ref:  TOMLIN,C (1994) @ pH 6.5
    Wat Sol (Exper. database match) =  2.00
       Exper. Ref:  USDA PESTICIDE PROP DATABASE

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.08E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.016E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (exp database)
  Log Kaw used:  -4.595  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4365
   Biowin2 (Non-Linear Model)     :   0.6631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9472  (months      )
   Biowin4 (Primary Survey Model) :   3.6538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4804
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7723
 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):  3.31E-005 Pa (2.48E-007 mm Hg)
  Log Koa (Koawin est  ): 9.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0907 
       Octanol/air (Koa) model:  0.000305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.766 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.0239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0948 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.753E+004
      Log Koc:  4.829 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.015E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.028  days   
  Kb Half-Life at pH 7:       2.164  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.765 (BCF = 582.1)
       log Kow used: 4.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       5513  hours   (229.7 days)
    Half-Life from Model Lake : 6.031E+004  hours   (2513 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.162           8.53         1000       
   Water     11.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 1.97e+003 hr




                    

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