ChemSpider 2D Image | 2,2,2-Trifluoro-1-(3-fluoro-4-methoxyphenyl)ethanone | C9H6F4O2

2,2,2-Trifluoro-1-(3-fluoro-4-methoxyphenyl)ethanone

  • Molecular FormulaC9H6F4O2
  • Average mass222.136 Da
  • Monoisotopic mass222.030396 Da
  • ChemSpider ID2039763

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

2,2,2-Trifluor-1-(3-fluor-4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-1-(3-fluoro-4-methoxyphenyl)ethanone [ACD/IUPAC Name]
2,2,2-Trifluoro-1-(3-fluoro-4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)- [ACD/Index Name]
[132734-54-4] [RN]
132734-54-4 [RN]
2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethan-1-one
3'-FLUORO-4'-METHOXY-2,2,2-TRIFLUOROACETOPHE
3'-Fluoro-4'-methoxy-2,2,2-trifluoroacetophenone
FS-6114
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04255948 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 249.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.7±3.0 kJ/mol
    Flash Point: 101.9±20.8 °C
    Index of Refraction: 1.437
    Molar Refractivity: 43.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.82
    ACD/KOC (pH 5.5): 414.19
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.82
    ACD/KOC (pH 7.4): 414.19
    Polar Surface Area: 26 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 27.7±3.0 dyne/cm
    Molar Volume: 165.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.173  (Modified Grain method)
    Subcooled liquid VP: 0.185 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):  316.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  290.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -3.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5499
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7078  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4588
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2563
 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):  24.7 Pa (0.185 mm Hg)
  Log Koa (Koawin est  ): 6.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-007 
       Octanol/air (Koa) model:  2.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-006 
       Mackay model           :  9.73E-006 
       Octanol/air (Koa) model:  2.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4463 E-12 cm3/molecule-sec
      Half-Life =     1.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.6
      Log Koc:  2.379 

 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 = 0.285 (BCF = 1.929)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      165.2  hours   (6.885 days)
    Half-Life from Model Lake :       1928  hours   (80.32 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.614           34.5         1000       
   Water     19.7            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  0.139           3.89e+004    0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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