ChemSpider 2D Image | Ethyl 2,2-difluoropropanoate | C5H8F2O2

Ethyl 2,2-difluoropropanoate

  • Molecular FormulaC5H8F2O2
  • Average mass138.113 Da
  • Monoisotopic mass138.049240 Da
  • ChemSpider ID2041918

More details:

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

2,2-Difluoropropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2,2-difluoropropanoate [ACD/IUPAC Name]
Ethyl-2,2-difluorpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2,2-difluoro-, ethyl ester [ACD/Index Name]
[28781-85-3] [RN]
2 2-difluoropropionic acid ethyl ester
2,2-difluoropentanoate
2,2-Difluoropropionic acid ethyl ester
2,2-Difluoro-propionic acid ethyl ester
2,2-Difluoropropionic acid ethylester
More...

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

MFCD06657970 [DBID]
ZINC04290334 [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: 97.2±25.0 °C at 760 mmHg
Vapour Pressure: 42.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 13.4±18.1 °C
Index of Refraction: 1.354
Molar Refractivity: 27.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.21
ACD/KOC (pH 5.5): 113.50
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.21
ACD/KOC (pH 7.4): 113.50
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 125.5±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  82.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  77.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2332
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2618.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.055E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -1.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6720
   Biowin2 (Non-Linear Model)     :   0.9678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8220  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7976
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5406
 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):  1E+004 Pa (75 mm Hg)
  Log Koa (Koawin est  ): 3.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-010 
       Octanol/air (Koa) model:  3.33E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-008 
       Mackay model           :  2.4E-008 
       Octanol/air (Koa) model:  2.66E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9169 E-12 cm3/molecule-sec
      Half-Life =    11.665 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.74E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.01
      Log Koc:  1.432 

 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 = 0.709 (BCF = 5.121)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.00122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.763  hours
    Half-Life from Model Lake :      117.8  hours   (4.908 days)

 Removal In Wastewater Treatment:
    Total removal:              34.80  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.48  percent
    Total to Air:               33.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.7            280          1000       
   Water     38.5            360          1000       
   Soil      28.8            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 183 hr

Click to predict properties on the Chemicalize site


Advertisement