ChemSpider 2D Image | 2,4-Difluoro-2-methylpentane | C6H12F2

2,4-Difluoro-2-methylpentane

  • Molecular FormulaC6H12F2
  • Average mass122.156 Da
  • Monoisotopic mass122.090706 Da
  • ChemSpider ID8617118

More details:

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

2,4-Difluor-2-methylpentan [German] [ACD/IUPAC Name]
2,4-Difluoro-2-methylpentane [ACD/IUPAC Name]
2,4-Difluoro-2-méthylpentane [French] [ACD/IUPAC Name]
Pentane, 2,4-difluoro-2-methyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 102.2±8.0 °C at 760 mmHg
Vapour Pressure: 39.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 8.3±6.3 °C
Index of Refraction: 1.353
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.90
ACD/KOC (pH 5.5): 306.56
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.90
ACD/KOC (pH 7.4): 306.56
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 17.1±3.0 dyne/cm
Molar Volume: 138.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  35.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -110.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  524  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.42
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  1.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5055
   Biowin2 (Non-Linear Model)     :   0.3896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4511
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1233
 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):  6.99E+004 Pa (524 mm Hg)
  Log Koa (Koawin est  ): 1.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-011 
       Octanol/air (Koa) model:  4.78E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-009 
       Mackay model           :  3.44E-009 
       Octanol/air (Koa) model:  3.82E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7210 E-12 cm3/molecule-sec
      Half-Life =    14.835 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.49E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  275.5
      Log Koc:  2.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.140E-015  L/mol-sec
  Kb Half-Life at pH 8: 1.926E+013  years  
  Kb Half-Life at pH 7: 1.926E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.598 (BCF = 39.65)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.128  hours
    Half-Life from Model Lake :        105  hours   (4.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.79  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:               97.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.1            356          1000       
   Water     51              900          1000       
   Soil      0.87            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 153 hr

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