ChemSpider 2D Image | MTFMA | C5H5F3O2

MTFMA

  • Molecular FormulaC5H5F3O2
  • Average mass154.087 Da
  • Monoisotopic mass154.024170 Da
  • ChemSpider ID2062547

More details:

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

2-(Trifluorométhyl)acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-(trifluoromethyl)-, methyl ester [ACD/Index Name]
382-90-1 [RN]
Methyl 2-(trifluoromethyl)acrylate [ACD/IUPAC Name]
Methyl-2-(trifluormethyl)acrylat [German] [ACD/IUPAC Name]
MTFMA
[382-90-1] [RN]
2-oxo-2-(2-thienyl)acetate;2-Thiopheneglyoxylic acid
2-oxo-2-thiophen-2-ylacetate
3827-49-4 [RN]
More...

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

MFCD00068659 [DBID]
ZINC02539782 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 114.9±40.0 °C at 760 mmHg
Vapour Pressure: 19.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 24.8±19.6 °C
Index of Refraction: 1.349
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.11
ACD/KOC (pH 5.5): 287.57
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.11
ACD/KOC (pH 7.4): 287.57
Polar Surface Area: 26 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 19.6±3.0 dyne/cm
Molar Volume: 125.8±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  76.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  100  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2619
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2100.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.742E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -1.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3279
   Biowin2 (Non-Linear Model)     :   0.3166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6624
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7813
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.3E+004 Pa (97.5 mm Hg)
  Log Koa (Koawin est  ): 3.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-010 
       Octanol/air (Koa) model:  2.58E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.34E-009 
       Mackay model           :  1.85E-008 
       Octanol/air (Koa) model:  2.07E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8900 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.241 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.66
      Log Koc:  1.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.602 (BCF = 3.999)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.904  hours
    Half-Life from Model Lake :      124.9  hours   (5.202 days)

 Removal In Wastewater Treatment:
    Total removal:              33.39  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.44  percent
    Total to Air:               31.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.99            16.5         1000       
   Water     58              900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 158 hr

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