ChemSpider 2D Image | 2,2,2,3'-Tetrafluoroacetophenone | C8H4F4O

2,2,2,3'-Tetrafluoroacetophenone

  • Molecular FormulaC8H4F4O
  • Average mass192.110 Da
  • Monoisotopic mass192.019821 Da
  • ChemSpider ID62923

More details:

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

2,2,2,3'-Tetrafluoroacetophenone
2,2,2-Trifluor-1-(3-fluorphenyl)ethanon [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-1-(3-fluorophenyl)ethanone [ACD/IUPAC Name]
2,2,2-Trifluoro-1-(3-fluorophényl)éthanone [French] [ACD/IUPAC Name]
211-903-6 [EINECS]
708-64-5 [RN]
Acetophenone, 2,2,2,3'-tetrafluoro-
Ethanone, 2,2,2-trifluoro-1- (3-fluorophenyl)-
Ethanone, 2,2,2-trifluoro-1-(3-fluorophenyl)- [ACD/Index Name]
m,α,α,α-Tetrafluoroacetophenone
More...

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

MFCD00039236 [DBID]
402702_ALDRICH [DBID]
87257_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 158170 [DBID]
NSC158170 [DBID]
ZINC01601803 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      860 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; CAS no: 708645; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 172.3±35.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 62.3±20.1 °C
Index of Refraction: 1.432
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.14
ACD/KOC (pH 5.5): 379.38
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.14
ACD/KOC (pH 7.4): 379.38
Polar Surface Area: 17 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 141.6±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  531.6
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  533.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.323E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -2.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6675
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8322  (months      )
   Biowin4 (Primary Survey Model) :   3.2874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3607
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0625
 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):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 4.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  1.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  1.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0295 E-12 cm3/molecule-sec
      Half-Life =    10.390 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.7
      Log Koc:  2.518 

 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 = 0.223 (BCF = 1.671)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.41  hours
    Half-Life from Model Lake :      229.8  hours   (9.575 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                4.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.13            249          1000       
   Water     22.6            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  0.134           1.3e+004     0          
     Persistence Time: 859 hr

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