ChemSpider 2D Image | 1,1,1-Trifluoro-4-(4-hydroxyphenyl)-2-butanone | C10H9F3O2

1,1,1-Trifluoro-4-(4-hydroxyphenyl)-2-butanone

  • Molecular FormulaC10H9F3O2
  • Average mass218.173 Da
  • Monoisotopic mass218.055466 Da
  • ChemSpider ID169325

More details:

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

1,1,1-Trifluor-4-(4-hydroxyphenyl)-2-butanon [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-4-(4-hydroxyphenyl)-2-butanone [ACD/IUPAC Name]
1,1,1-Trifluoro-4-(4-hydroxyphényl)-2-butanone [French] [ACD/IUPAC Name]
1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one
117896-99-8 [RN]
2-Butanone, 1,1,1-trifluoro-4-(4-hydroxyphenyl)- [ACD/Index Name]
1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one???ws204985???
13813-44-0 [RN]
DS-9381
MFCD24714710 [MDL number]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 272.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 118.6±25.9 °C
    Index of Refraction: 1.479
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.66
    ACD/KOC (pH 5.5): 249.41
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.61
    ACD/KOC (pH 7.4): 248.55
    Polar Surface Area: 37 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 167.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.00384 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):  3194
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1903.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -6.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3006
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1631  (months      )
   Biowin4 (Primary Survey Model) :   3.2075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3238
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0474
 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):  0.512 Pa (0.00384 mm Hg)
  Log Koa (Koawin est  ): 8.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-006 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  0.0087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5121 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1099
      Log Koc:  3.041 

 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 = 0.763 (BCF = 5.788)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.988E+005  hours   (8284 days)
    Half-Life from Model Lake : 2.169E+006  hours   (9.037E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0293          5.77         1000       
   Water     26.2            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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