ChemSpider 2D Image | 1-(4-TRIFLUOROMETHYL-PHENYL)-PENTAN-1-ONE | C12H13F3O

1-(4-TRIFLUOROMETHYL-PHENYL)-PENTAN-1-ONE

  • Molecular FormulaC12H13F3O
  • Average mass230.226 Da
  • Monoisotopic mass230.091843 Da
  • ChemSpider ID11512182

More details:

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

1-(4-Trifluoromethyl-phenyl)-pentan; -1-one
1-(4-TRIFLUOROMETHYL-PHENYL)-PENTAN-1-ONE
1-[4-(Trifluormethyl)phenyl]-1-pentanon [German] [ACD/IUPAC Name]
1-[4-(Trifluoromethyl)phenyl]-1-pentanone [ACD/IUPAC Name]
1-[4-(Trifluorométhyl)phényl]-1-pentanone [French] [ACD/IUPAC Name]
1-[4-(Trifluoromethyl)phenyl]pentan-1-one
1-Pentanone, 1-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
42916-66-5 [RN]
""1-(4-Trifluoromethyl-phenyl)-pentan
[42916-66-5] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 268.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 135.6±18.8 °C
    Index of Refraction: 1.453
    Molar Refractivity: 55.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 598.70
    ACD/KOC (pH 5.5): 3384.76
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 598.70
    ACD/KOC (pH 7.4): 3384.76
    Polar Surface Area: 17 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 27.9±3.0 dyne/cm
    Molar Volume: 204.0±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0179  (Modified Grain method)
    Subcooled liquid VP: 0.024 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):  9.38
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.781E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -2.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2328
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3786
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2569
 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):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 6.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  3.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  3.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9271 E-12 cm3/molecule-sec
      Half-Life =     1.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2167
      Log Koc:  3.336 

 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 = 1.625 (BCF = 42.13)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000199 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.013  hours
    Half-Life from Model Lake :      192.8  hours   (8.034 days)

 Removal In Wastewater Treatment:
    Total removal:              39.87  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    33.87  percent
    Total to Air:                5.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            37.1         1000       
   Water     11.5            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  3.5             8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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