ChemSpider 2D Image | 1-benzoyl-2-trifluoromethyl-2-acetoxyethene | C12H9F3O3

1-benzoyl-2-trifluoromethyl-2-acetoxyethene

  • Molecular FormulaC12H9F3O3
  • Average mass258.193 Da
  • Monoisotopic mass258.050385 Da
  • ChemSpider ID4943327

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1,1,1-Trifluor-4-oxo-4-phenyl-2-buten-2-yl-acetat [German] [ACD/IUPAC Name]
(2Z)-1,1,1-Trifluoro-4-oxo-4-phenyl-2-buten-2-yl acetate [ACD/IUPAC Name]
1-benzoyl-2-trifluoromethyl-2-acetoxyethene
2-Buten-1-one, 3-(acetyloxy)-4,4,4-trifluoro-1-phenyl- [ACD/Index Name]
2-Buten-1-one, 3-(acetyloxy)-4,4,4-trifluoro-1-phenyl-, (2Z)- [ACD/Index Name]
Acétate de (2Z)-1,1,1-trifluoro-4-oxo-4-phényl-2-butén-2-yle [French] [ACD/IUPAC Name]
149172-65-6 [RN]
Btae-1,2,2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 297.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 129.6±22.2 °C
Index of Refraction: 1.480
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.64
ACD/KOC (pH 5.5): 1871.52
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.64
ACD/KOC (pH 7.4): 1871.52
Polar Surface Area: 43 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 200.3±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.00341 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  171.1
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  276.64 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.534E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -4.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4133
   Biowin2 (Non-Linear Model)     :   0.2887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5053
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2040
 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):  0.455 Pa (0.00341 mm Hg)
  Log Koa (Koawin est  ): 6.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-006 
       Octanol/air (Koa) model:  1.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9350 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.147 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): 0.000383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.4
      Log Koc:  2.482 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.178  days   
  Kb Half-Life at pH 7:       1.401  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.349 (BCF = 2.234)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      779.2  hours   (32.46 days)
    Half-Life from Model Lake :       8635  hours   (359.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.442           9.66         1000       
   Water     23.7            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 933 hr

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