ChemSpider 2D Image | 4'-Ethyl-2,2,2-trifluoroacetophenone | C10H9F3O

4'-Ethyl-2,2,2-trifluoroacetophenone

  • Molecular FormulaC10H9F3O
  • Average mass202.173 Da
  • Monoisotopic mass202.060547 Da
  • ChemSpider ID2039686

More details:

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

1-(4-Ethylphenyl)-2,2,2-trifluorethanon [German] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-2,2,2-trifluoroethanone [ACD/IUPAC Name]
1-(4-Éthylphényl)-2,2,2-trifluoroéthanone [French] [ACD/IUPAC Name]
4'-Ethyl-2,2,2-trifluoroacetophenone
73471-96-2 [RN]
Ethanone, 1-(4-ethylphenyl)-2,2,2-trifluoro- [ACD/Index Name]
1-(4-ethylphenyl)-2,2,2-trifluoroethan-1-one
4′-Ethyl-2,2,2-trifluoroacetophenone
4'-ETHYL-2,2,2-TRIFLUOROACETOPHE
4-ethyl-2,2,2-trifluoroacetophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02378555 [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: 223.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.0±3.0 kJ/mol
    Flash Point: 98.9±18.8 °C
    Index of Refraction: 1.456
    Molar Refractivity: 46.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.01
    ACD/KOC (pH 5.5): 1426.31
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.01
    ACD/KOC (pH 7.4): 1426.31
    Polar Surface Area: 17 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 28.4±3.0 dyne/cm
    Molar Volume: 170.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.166  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.95
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.855E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1924
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1421  (months      )
   Biowin4 (Primary Survey Model) :   3.1909  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1389
 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):  20.5 Pa (0.154 mm Hg)
  Log Koa (Koawin est  ): 5.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-007 
       Octanol/air (Koa) model:  7.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-006 
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  5.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5180 E-12 cm3/molecule-sec
      Half-Life =     1.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  637
      Log Koc:  2.804 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.868 (BCF = 7.385)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.818  hours
    Half-Life from Model Lake :      215.4  hours   (8.976 days)

 Removal In Wastewater Treatment:
    Total removal:              11.89  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.63  percent
    Total to Air:                5.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            46.5         1000       
   Water     12.1            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.415           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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