ChemSpider 2D Image | Methyl 2,2-difluoro-3-methoxypropanoate | C5H8F2O3

Methyl 2,2-difluoro-3-methoxypropanoate

  • Molecular FormulaC5H8F2O3
  • Average mass154.112 Da
  • Monoisotopic mass154.044144 Da
  • ChemSpider ID2050064

More details:

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

2,2-Difluoro-3-méthoxypropanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2,2-difluoro-3-methoxypropanoate [ACD/IUPAC Name]
Methyl-2,2-difluor-3-methoxypropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2,2-difluoro-3-methoxy-, methyl ester [ACD/Index Name]
99497-39-9 [RN]
Methyl 2,2-Difluoro-3-methoxypropionate
Methyl2,2-difluoro-3-methoxypropionate
METHYL-2,2-DIFLUORO-3-METHOXYPROPIONATE
MFCD05864325

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

ZINC02559537 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      58-59 ° / 40 mm (151.2892-152.5445 °C / 760 mmHg) Oakwood
      58-59 °C / 40 mm (151.2892-152.5445 °C / 760 mmHg) Oakwood
      58-59 °C / 40 mm (151.2892-152.5445 °C / 760 mmHg) Oakwood 021983

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

Density: 1.2±0.1 g/cm3
Boiling Point: 165.6±35.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 53.0±20.8 °C
Index of Refraction: 1.359
Molar Refractivity: 29.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 62.36
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 62.36
Polar Surface Area: 36 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 131.9±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.355e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54980 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -3.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3171
   Biowin2 (Non-Linear Model)     :   0.4371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7515
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2833
 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):  3.35E+003 Pa (25.1 mm Hg)
  Log Koa (Koawin est  ): 3.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-010 
       Octanol/air (Koa) model:  2.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-008 
       Mackay model           :  7.17E-008 
       Octanol/air (Koa) model:  1.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3134 E-12 cm3/molecule-sec
      Half-Life =    34.134 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.740E+003  L/mol-sec
  Kb Half-Life at pH 8:       6.638  minutes
  Kb Half-Life at pH 7:       1.106  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      68.57  hours   (2.857 days)
    Half-Life from Model Lake :      852.1  hours   (35.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.41            819          1000       
   Water     43.3            360          1000       
   Soil      47.2            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 365 hr

Click to predict properties on the Chemicalize site


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