ChemSpider 2D Image | 2-Fluoro-3-methylbutanoic acid | C5H9FO2

2-Fluoro-3-methylbutanoic acid

  • Molecular FormulaC5H9FO2
  • Average mass120.122 Da
  • Monoisotopic mass120.058655 Da
  • ChemSpider ID14573

More details:

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

2-Fluor-3-methylbutansäure [German] [ACD/IUPAC Name]
2-Fluoro-3-methylbutanoic acid [ACD/IUPAC Name]
Acide 2-fluoro-3-méthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-fluoro-3-methyl- [ACD/Index Name]
[1578-62-7] [RN]
1578-62-7 [RN]
'1578-62-7 [EINECS]
2-Fluoro-3-methylbutanoicacid
2-Fluoro-3-methylbutyric acid
Butanoic acid,2-fluoro-3-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-28553 [DBID]
CCRIS 4693 [DBID]
NSC 84354 [DBID]
NSC84354 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 182.0±10.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 46.1±6.0 kJ/mol
    Flash Point: 63.9±19.0 °C
    Index of Refraction: 1.396
    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: 1.00
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 10.6±0.5 10-24cm3
    Surface Tension: 27.9±3.0 dyne/cm
    Molar Volume: 111.9±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.738e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44879 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]:  1.846E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -3.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7630
   Biowin2 (Non-Linear Model)     :   0.8750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2983  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4528
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5320
 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):  245 Pa (1.84 mm Hg)
  Log Koa (Koawin est  ): 5.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-008 
       Octanol/air (Koa) model:  5.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-007 
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  4.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4302 E-12 cm3/molecule-sec
      Half-Life =     7.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.778
      Log Koc:  0.762 

 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: 1.35 (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:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       8.27            179          1000       
   Water     34.9            208          1000       
   Soil      56.7            416          1000       
   Sediment  0.0725          1.87e+003    0          
     Persistence Time: 277 hr

    Click to predict properties on the Chemicalize site


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