ChemSpider 2D Image | 2'',4'',6''-TRIFLUOROPROPIOPHENONE | C9H7F3O

2'',4'',6''-TRIFLUOROPROPIOPHENONE

  • Molecular FormulaC9H7F3O
  • Average mass188.146 Da
  • Monoisotopic mass188.044907 Da
  • ChemSpider ID2058243

More details:

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

1-(2,4,6-Trifluorophenyl)-1-propanone [ACD/IUPAC Name]
1-(2,4,6-Trifluorophényl)-1-propanone [French] [ACD/IUPAC Name]
1-(2,4,6-Trifluorphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-(2,4,6-trifluorophenyl)- [ACD/Index Name]
2'',4'',6''-TRIFLUOROPROPIOPHENONE
20351487 [Beilstein]
220141-69-5 [RN]
FR CF EF BV2 [WLN]
[220141-69-5] [RN]
2,4,6-trifluoropropiophenone
More...

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

MFCD00061224 [DBID]
ZINC05225479 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20906

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

Density: 1.3±0.1 g/cm3
Boiling Point: 200.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 80.0±17.4 °C
Index of Refraction: 1.457
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.72
ACD/KOC (pH 5.5): 345.71
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.72
ACD/KOC (pH 7.4): 345.71
Polar Surface Area: 17 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 150.1±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.439  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  218.1
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1831.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-005  atm-m3/mole
   Group Method:   3.46E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.983E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -3.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7652
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1998
 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):  53.5 Pa (0.401 mm Hg)
  Log Koa (Koawin est  ): 5.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-008 
       Octanol/air (Koa) model:  1.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-006 
       Mackay model           :  4.49E-006 
       Octanol/air (Koa) model:  1.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7244 E-12 cm3/molecule-sec
      Half-Life =     2.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  395.2
      Log Koc:  2.597 

 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 = 0.590 (BCF = 3.888)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.721  hours
    Half-Life from Model Lake :      155.6  hours   (6.484 days)

 Removal In Wastewater Treatment:
    Total removal:              17.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:               13.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.01            54.3         1000       
   Water     13              4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.21            3.89e+004    0          
     Persistence Time: 1.11e+003 hr

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