ChemSpider 2D Image | Ethyl 3-ethoxy-2-fluoro-3-hydroxyacrylate | C7H11FO4

Ethyl 3-ethoxy-2-fluoro-3-hydroxyacrylate

  • Molecular FormulaC7H11FO4
  • Average mass178.158 Da
  • Monoisotopic mass178.064133 Da
  • ChemSpider ID13105977

More details:






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

2-Propenoic acid, 3-ethoxy-2-fluoro-3-hydroxy-, ethyl ester [ACD/Index Name]
3-Éthoxy-2-fluoro-3-hydroxyacrylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-ethoxy-2-fluoro-3-hydroxyacrylate [ACD/IUPAC Name]
Ethyl-3-ethoxy-2-fluor-3-hydroxyacrylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 231.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.5±6.0 kJ/mol
Flash Point: 94.1±27.3 °C
Index of Refraction: 1.438
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.43
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.24
Polar Surface Area: 56 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 150.1±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00246  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.248e+004
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70580 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -6.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0970  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8055
   Biowin6 (MITI Non-Linear Model):   0.0859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7763
 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):  0.323 Pa (0.00242 mm Hg)
  Log Koa (Koawin est  ): 6.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-006 
       Octanol/air (Koa) model:  7.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000336 
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  6.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4856 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.943 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000539 (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 :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.292E+004  hours   (3872 days)
    Half-Life from Model Lake : 1.014E+006  hours   (4.224E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           11.8         1000       
   Water     39.5            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 539 hr




                    

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