ChemSpider 2D Image | 2-(4-Fluorophenoxy)-2-methylpropanoic acid | C10H11FO3

2-(4-Fluorophenoxy)-2-methylpropanoic acid

  • Molecular FormulaC10H11FO3
  • Average mass198.191 Da
  • Monoisotopic mass198.069229 Da
  • ChemSpider ID144375

More details:






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

2-(4-Fluorophenoxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(4-Fluorphenoxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-(4-fluorophénoxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-(4-fluorophenoxy)-2-methyl- [ACD/Index Name]
[587-11-1]
2-(4-Fluorophenoxy)-2-methyl-propanoic acid
2-(4-fluorophenoxy)-2-methyl-Propanoicacid
2-(4-Fluorophenoxy)-2-methylpropionic acid
2-(4-Fluorophenoxy)-2-methyl-propionic acid
2-(4-Fluoro-phenoxy)-2-methyl-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00093187 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 304.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 137.7±20.9 °C
Index of Refraction: 1.509
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.09
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 161.8±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000711  (Modified Grain method)
    Subcooled liquid VP: 0.00252 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):  990.6
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2658.7 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 :   3.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -5.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1361
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6176
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3258
 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):  0.336 Pa (0.00252 mm Hg)
  Log Koa (Koawin est  ): 8.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-006 
       Octanol/air (Koa) model:  4.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000322 
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.00349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7304 E-12 cm3/molecule-sec
      Half-Life =     1.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.7
      Log Koc:  1.640 

 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: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+004  hours   (995.5 days)
    Half-Life from Model Lake : 2.608E+005  hours   (1.087E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.228           29.4         1000       
   Water     18.6            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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