ChemSpider 2D Image | Ethyl 2,2-difluorohexanoate | C8H14F2O2

Ethyl 2,2-difluorohexanoate

  • Molecular FormulaC8H14F2O2
  • Average mass180.192 Da
  • Monoisotopic mass180.096191 Da
  • ChemSpider ID8640320

More details:

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

2,2-Difluorohexanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2,2-difluorohexanoate [ACD/IUPAC Name]
Ethyl-2,2-difluorhexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 2,2-difluoro-, ethyl ester [ACD/Index Name]
2,2-Difluoro-hexanoic acid ethyl ester
3-ethyl-2,2-difluorohexanoate
74106-81-3 [RN]
Ethyl 2,2-Difluorohexanoate
Ethyl 2,2-difluorocaproate
Ethyl 2,2-Difluorohexanoate (en)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 172.0±25.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 56.8±18.1 °C
Index of Refraction: 1.387
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.23
ACD/KOC (pH 5.5): 481.18
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.23
ACD/KOC (pH 7.4): 481.18
Polar Surface Area: 26 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 175.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  82.92
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -0.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7604
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0274  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8207
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3008
 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):  431 Pa (3.23 mm Hg)
  Log Koa (Koawin est  ): 4.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-009 
       Octanol/air (Koa) model:  4.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-007 
       Mackay model           :  5.57E-007 
       Octanol/air (Koa) model:  3.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6643 E-12 cm3/molecule-sec
      Half-Life =     2.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.6
      Log Koc:  2.261 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.644E+003  L/mol-sec
  Kb Half-Life at pH 8:       7.028  minutes
  Kb Half-Life at pH 7:       1.171  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.844 (BCF = 69.79)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00286 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.645  hours
    Half-Life from Model Lake :      130.5  hours   (5.438 days)

 Removal In Wastewater Treatment:
    Total removal:              56.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     6.73  percent
    Total to Air:               49.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.8             70.1         1000       
   Water     20.8            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.617           3.24e+003    0          
     Persistence Time: 311 hr

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