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Search term: MF = 'C_{9}H_{7}F_{3}O_{4}'
ChemSpider 2D Image | 4-(Trifluoromethoxy)phenoxyacetic acid | C9H7F3O4

4-(Trifluoromethoxy)phenoxyacetic acid

  • Molecular FormulaC9H7F3O4
  • Average mass236.145 Da
  • Monoisotopic mass236.029648 Da
  • ChemSpider ID607883

More details:

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

(4-Trifluoromethoxy-phenoxy)-acetic acid
[4-(Trifluormethoxy)phenoxy]essigsäure [German] [ACD/IUPAC Name]
[4-(Trifluoromethoxy)phenoxy]acetic acid [ACD/IUPAC Name]
2-(4-(trifluoromethoxy)phenoxy)acetic acid
4-(Trifluoromethoxy)phenoxyacetic acid
72220-50-9 [RN]
Acetic acid, 2-[4-(trifluoromethoxy)phenoxy]- [ACD/Index Name]
Acide [4-(trifluorométhoxy)phénoxy]acétique [French] [ACD/IUPAC Name]
(4-(trifluoromethoxy)phenoxy)acetic acid
(4-trifluoromethoxyphenoxy)-acetic acid
More...

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

MFCD00052352 [DBID]
AE-641/13516020 [DBID]
Maybridge1_006105 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50218
      36/37/38 Alfa Aesar H50218
      H315-H319-H335 Alfa Aesar H50218
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50218
      Warning Alfa Aesar H50218
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50218

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

Density: 1.4±0.1 g/cm3
Boiling Point: 282.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 124.5±25.9 °C
Index of Refraction: 1.473
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 165.0±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000392  (Modified Grain method)
    Subcooled liquid VP: 0.00163 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):  656.1
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  516.54 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 :   7.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -6.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4512
   Biowin2 (Non-Linear Model)     :   0.2943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7724  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7156
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0232
 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):  0.217 Pa (0.00163 mm Hg)
  Log Koa (Koawin est  ): 8.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  0.00018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000498 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.0142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3942 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.82
      Log Koc:  1.503 

 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: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+005  hours   (4794 days)
    Half-Life from Model Lake : 1.255E+006  hours   (5.23E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0588          11           1000       
   Water     18.3            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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