ChemSpider 2D Image | fluazifop-P-butyl | C19H20F3NO4

fluazifop-P-butyl

  • Molecular FormulaC19H20F3NO4
  • Average mass383.362 Da
  • Monoisotopic mass383.134430 Da
  • ChemSpider ID2298297
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-(4-{[5-(Trifluorométhyl)-2-pyridinyl]oxy}phénoxy)propanoate de butyle [French] [ACD/IUPAC Name]
274-125-6 [EINECS]
79241-46-6 [RN]
Butyl (2R)-2-(4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoate [ACD/IUPAC Name]
Butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
Butyl (R)-2-(4-(5-trifluoromethyl)-2-pyridyloxy)phenoxypropionate
Butyl (R)-2-[4-(5-trifluoromethyl-2-pyridyloxy)phenoxy]propionate
Butyl-(2R)-2-(4-{[5-(trifluormethyl)-2-pyridinyl]oxy}phenoxy)propanoat [German] [ACD/IUPAC Name]
fluazifop-P-butyl [BSI] [ISO]
MFCD06199153 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1510062 [DBID]
EPA Pesticide Chemical Code 122809 [DBID]
PP 005 [DBID]
PP005 2E Herbicide [DBID]
UA2950000 [DBID]

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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