ChemSpider 2D Image | 2,2-Difluoro-3-methylbutanoic acid | C5H8F2O2

2,2-Difluoro-3-methylbutanoic acid

  • Molecular FormulaC5H8F2O2
  • Average mass138.113 Da
  • Monoisotopic mass138.049240 Da
  • ChemSpider ID19204391

More details:

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

1027513-87-6 [RN]
2,2-Difluor-3-methylbutansäure [German] [ACD/IUPAC Name]
2,2-Difluoro-3-methylbutanoic acid [ACD/IUPAC Name]
Acide 2,2-difluoro-3-méthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-difluoro-3-methyl- [ACD/Index Name]
2,2-Difluoro-3-methylbutyric acid
MFCD11007690

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

Density: 1.2±0.1 g/cm3
Boiling Point: 167.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.5±6.0 kJ/mol
Flash Point: 55.0±23.2 °C
Index of Refraction: 1.379
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -2.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
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: 26.1±3.0 dyne/cm
Molar Volume: 117.0±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4473
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10753 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 :   5.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -3.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5706
   Biowin2 (Non-Linear Model)     :   0.4918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0464  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8806  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5349
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3636
 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):  335 Pa (2.51 mm Hg)
  Log Koa (Koawin est  ): 5.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-009 
       Octanol/air (Koa) model:  1.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-007 
       Mackay model           :  7.17E-007 
       Octanol/air (Koa) model:  8.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8895 E-12 cm3/molecule-sec
      Half-Life =    12.025 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.689
      Log Koc:  0.939 

 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: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      136.9  hours   (5.705 days)
    Half-Life from Model Lake :       1592  hours   (66.34 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.96            288          1000       
   Water     30.7            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 445 hr

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