ChemSpider 2D Image | haloxyfop | C15H11ClF3NO4

haloxyfop

  • Molecular FormulaC15H11ClF3NO4
  • Average mass361.700 Da
  • Monoisotopic mass361.032867 Da
  • ChemSpider ID46140

More details:

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

1507817 [Beilstein]
2-(4-{[3-Chlor-5-(trifluormethyl)-2-pyridinyl]oxy}phenoxy)propansäure [German] [ACD/IUPAC Name]
2-(4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoic acid [ACD/IUPAC Name]
2-(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
2-(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propionic acid [ACD/IUPAC Name]
2-[4-(3-chloro-5-trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid [ACD/IUPAC Name]
2-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propanoic acid
24TYO6H90H
69806-34-4 [RN]
Acide 2-(4-{[3-chloro-5-(trifluorométhyl)-2-pyridinyl]oxy}phénoxy)propanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45817_RIEDEL [DBID]
5DT2D214EB [DBID]
AIDS106588 [DBID]
AIDS-106588 [DBID]
C04871 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the <ital>para</ital> position of the phenyl ring has been replaced by a [3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy gr oup. ChEBI CHEBI:136694
      A monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the para position of the phenyl ring has been replaced by a [3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy group. ChEBI CHEBI:136694

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

Density: 1.4±0.1 g/cm3
Boiling Point: 420.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 208.0±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.24
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 250.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-007  (Modified Grain method)
    MP  (exp database):  107.5 deg C
    Subcooled liquid VP: 2.56E-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):  16.92
       log Kow used: 3.38 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  43.4 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 2.6

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.078 mg/L
    Wat Sol (Exper. database match) =  43.40
       Exper. Ref:  TOMLIN,C (1997); pH 2.6

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0544
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7145  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2315
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7997
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4026 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3326
      Log Koc:  3.522 

 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: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.977E+007  hours   (1.241E+006 days)
    Half-Life from Model Lake : 3.248E+008  hours   (1.353E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       7.41e-005       9.72         1000       
   Water     5.13            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.399           3.89e+004    0          
     Persistence Time: 7.38e+003 hr

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