ChemSpider 2D Image | haloxyfop-P-methyl | C16H13ClF3NO4

haloxyfop-P-methyl

  • Molecular FormulaC16H13ClF3NO4
  • Average mass375.727 Da
  • Monoisotopic mass375.048523 Da
  • ChemSpider ID11677244
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-(4-{[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]oxy}phénoxy)propanoate de méthyle [French] [ACD/IUPAC Name]
(R)-2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propanoic acid methyl ester
200-835-2 [EINECS]
406-250-0 [EINECS]
72619-32-0 [RN]
7VD796HHTS
haloxyfop-P-methyl [BSI] [ISO]
Methyl (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoate [ACD/IUPAC Name]
Methyl (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
Methyl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34043_RIEDEL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 094367
    • Chemical Class:

      A methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has <stereo>R</stereo> configuration. It is a proherbicide (by hydrolysis of the methyl ester) for the herbicide ha loxyfop-P, the most active enantiomer of the racemic herbicide haloxyfop. ChEBI CHEBI:136729

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

Density: 1.4±0.1 g/cm3
Boiling Point: 390.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.2±27.9 °C
Index of Refraction: 1.513
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 545.39
ACD/KOC (pH 5.5): 3166.20
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.39
ACD/KOC (pH 7.4): 3166.20
Polar Surface Area: 58 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 276.1±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) =  3.67
    Log Kow (Exper. database match) =  4.07
       Exper. Ref:  Tomlin,C (1997)
    Log Kow (Exper. database match) =  4.05
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-006  (Modified Grain method)
    MP  (exp database):  56 deg C
    VP  (exp database):  6.00E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.22E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.503
       log Kow used: 4.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.3 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7489 mg/L
    Wat Sol (Exper. database match) =  9.30
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.19E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.776E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (exp database)
  Log Kaw used:  -4.885  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1493
   Biowin2 (Non-Linear Model)     :   0.0442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4591  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3528
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7052
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 8.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.000211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.0166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8932 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.78E+004
      Log Koc:  4.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.341  days   
  Kb Half-Life at pH 7:       1.734  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.419 (BCF = 262.1)
       log Kow used: 4.05 (expkow database)

 Volatilization from Water:
    Henry LC:  3.19E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       3560  hours   (148.3 days)
    Half-Life from Model Lake : 3.899E+004  hours   (1625 days)

 Removal In Wastewater Treatment:
    Total removal:              32.41  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0915          12.3         1000       
   Water     6.07            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  2.97            3.89e+004    0          
     Persistence Time: 4.87e+003 hr




                    

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