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Search term: 257946-67-1 (Found by approved synonym)
ChemSpider 2D Image | 1-(4-benzoylpiperidino)-2,2,2-trifluoroethan-1-one | C14H14F3NO2

1-(4-benzoylpiperidino)-2,2,2-trifluoroethan-1-one

  • Molecular FormulaC14H14F3NO2
  • Average mass285.262 Da
  • Monoisotopic mass285.097656 Da
  • ChemSpider ID2022328

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

1-(4-Benzoyl-1-piperidinyl)-2,2,2-trifluorethanon [German] [ACD/IUPAC Name]
1-(4-Benzoyl-1-piperidinyl)-2,2,2-trifluoroethanone [ACD/IUPAC Name]
1-(4-Benzoyl-1-pipéridinyl)-2,2,2-trifluoroéthanone [French] [ACD/IUPAC Name]
1-(4-benzoylpiperidin-1-yl)-2,2,2-trifluoroethan-1-one
1-(4-benzoylpiperidino)-2,2,2-trifluoroethan-1-one
257946-67-1 [RN]
Ethanone, 1-(4-benzoyl-1-piperidinyl)-2,2,2-trifluoro- [ACD/Index Name]
[257946-67-1] [RN]
1-(4-benzoylpiperidin-1-yl)-2,2,2-trifluoroethanone
2,2,2-Trifluoro-1-(4-benzoylpiperidin-1-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_006419 [DBID]
ZINC00110158 [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: 413.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.7±28.7 °C
    Index of Refraction: 1.505
    Molar Refractivity: 65.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.24
    ACD/KOC (pH 5.5): 774.24
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.24
    ACD/KOC (pH 7.4): 774.24
    Polar Surface Area: 37 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 222.2±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  74.54
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -8.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4364
   Biowin2 (Non-Linear Model)     :   0.0645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0011  (months      )
   Biowin4 (Primary Survey Model) :   3.3499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2924
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8233
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 11.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.0516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3598 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2044
      Log Koc:  3.310 

 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 = 0.536 (BCF = 3.433)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.696E+007  hours   (7.067E+005 days)
    Half-Life from Model Lake :  1.85E+008  hours   (7.71E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.000318        11.5         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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