ChemSpider 2D Image | 3-(4-Fluorophenyl)-2,2-dimethylpropanoic acid | C11H13FO2

3-(4-Fluorophenyl)-2,2-dimethylpropanoic acid

  • Molecular FormulaC11H13FO2
  • Average mass196.218 Da
  • Monoisotopic mass196.089951 Da
  • ChemSpider ID11370866

More details:

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

3-(4-Fluorophenyl)-2,2-dimethylpropanoic acid [ACD/IUPAC Name]
3-(4-Fluorphenyl)-2,2-dimethylpropansäure [German] [ACD/IUPAC Name]
676621-96-8 [RN]
Acide 3-(4-fluorophényl)-2,2-diméthylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-fluoro-α,α-dimethyl- [ACD/Index Name]
[676621-96-8] [RN]
3-(4-Fluorophenyl)-2,2-dimethylpropanoicacid
3-(4-Fluoro-phenyl)-2,2-dimethyl-propionicacid
3,4-Dimethyl-5-nitroaniline [ACD/IUPAC Name]
4-Fluoro-a,a-dimethylbenzenepropanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 293.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 131.4±20.4 °C
    Index of Refraction: 1.512
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 13.22
    ACD/KOC (pH 5.5): 126.79
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.01
    Polar Surface Area: 37 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 170.7±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000787  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  154.2
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.54 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 :   1.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -5.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2124
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3725
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0260
 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):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 8.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.00902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9790 E-12 cm3/molecule-sec
      Half-Life =     2.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.1
      Log Koc:  2.284 

 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: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6779  hours   (282.5 days)
    Half-Life from Model Lake : 7.407E+004  hours   (3086 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.519           51.6         1000       
   Water     14.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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