ChemSpider 2D Image | ethyl trifluoroacrylate | C5H5F3O2

ethyl trifluoroacrylate

  • Molecular FormulaC5H5F3O2
  • Average mass154.087 Da
  • Monoisotopic mass154.024170 Da
  • ChemSpider ID2282444

More details:

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

2,3,3-Trifluoroacrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2,3,3-trifluoro-, ethyl ester [ACD/Index Name]
392-68-7 [RN]
Ethyl 2,3,3-trifluoro-2-propenoate
Ethyl 2,3,3-trifluoroacrylate [ACD/IUPAC Name]
ethyl trifluoroacrylate
Ethyl-2,3,3-trifluoracrylat [German] [ACD/IUPAC Name]
206-878-3 [EINECS]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 110.0±40.0 °C at 760 mmHg
Vapour Pressure: 24.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 20.7±19.6 °C
Index of Refraction: 1.358
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.81
ACD/KOC (pH 5.5): 137.36
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.81
ACD/KOC (pH 7.4): 137.36
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 20.4±3.0 dyne/cm
Molar Volume: 124.1±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  103.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6260
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -1.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9989  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6994
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9544
 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):  4.04E+003 Pa (30.3 mm Hg)
  Log Koa (Koawin est  ): 2.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-010 
       Octanol/air (Koa) model:  1.24E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.68E-008 
       Mackay model           :  5.94E-008 
       Octanol/air (Koa) model:  9.91E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0182 E-12 cm3/molecule-sec
      Half-Life =     5.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.596 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.011200 E-17 cm3/molecule-sec
      Half-Life =   102.321 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.31E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.01
      Log Koc:  1.756 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.396E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.362  days   
  Kb Half-Life at pH 7:      23.620  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.261 (BCF = 1.822)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000861 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.111  hours
    Half-Life from Model Lake :      127.1  hours   (5.296 days)

 Removal In Wastewater Treatment:
    Total removal:              28.05  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.41  percent
    Total to Air:               26.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.9            121          1000       
   Water     46.2            360          1000       
   Soil      23.7            720          1000       
   Sediment  0.0988          3.24e+003    0          
     Persistence Time: 159 hr

Click to predict properties on the Chemicalize site


Advertisement