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Search term: MF = 'C_{5}H_{9}FO_{2}'
ChemSpider 2D Image | 3-Fluoro-2,2-dimethylpropanoic acid | C5H9FO2

3-Fluoro-2,2-dimethylpropanoic acid

  • Molecular FormulaC5H9FO2
  • Average mass120.122 Da
  • Monoisotopic mass120.058655 Da
  • ChemSpider ID14643021

More details:

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

3-Fluor-2,2-dimethylpropansäure [German] [ACD/IUPAC Name]
3-Fluoro-2,2-dimethylpropanoic acid [ACD/IUPAC Name]
64241-77-6 [RN]
Acide 3-fluoro-2,2-diméthylpropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-fluoro-2,2-dimethyl- [ACD/Index Name]
[64241-77-6] [RN]
3-Cyano-3-(pyrrolidin-1-yl)oxetane
3-fluoro-2,2-dimethylpropanoicacid
3-Fluoro-2,2-dimethyl-propionic acid
AG-I-03259
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 190.6±10.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 47.1±6.0 kJ/mol
    Flash Point: 69.1±19.0 °C
    Index of Refraction: 1.399
    Molar Refractivity: 26.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.80
    ACD/LogD (pH 7.4): -2.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 28.8±3.0 dyne/cm
    Molar Volume: 111.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.619e+004
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39329 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 :   2.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -3.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5791
   Biowin2 (Non-Linear Model)     :   0.5555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0862  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6712
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5555
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  199 Pa (1.49 mm Hg)
  Log Koa (Koawin est  ): 5.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-008 
       Octanol/air (Koa) model:  5.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-007 
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  4.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9625 E-12 cm3/molecule-sec
      Half-Life =    11.112 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.439
      Log Koc:  0.735 

 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: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      252.8  hours   (10.53 days)
    Half-Life from Model Lake :       2849  hours   (118.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.19            267          1000       
   Water     37.3            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 414 hr

    Click to predict properties on the Chemicalize site


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