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Search term: KVOSCEKBAMQYAE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-[4-(4-Bromobenzoyl)-1-piperidinyl]-2,2,2-trifluoroethanone | C14H13BrF3NO2

1-[4-(4-Bromobenzoyl)-1-piperidinyl]-2,2,2-trifluoroethanone

  • Molecular FormulaC14H13BrF3NO2
  • Average mass364.158 Da
  • Monoisotopic mass363.008179 Da
  • ChemSpider ID9999287

More details:

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

1-[4-(4-Brombenzoyl)-1-piperidinyl]-2,2,2-trifluorethanon [German] [ACD/IUPAC Name]
1-[4-(4-Bromobenzoyl)-1-piperidinyl]-2,2,2-trifluoroethanone [ACD/IUPAC Name]
1-[4-(4-Bromobenzoyl)-1-pipéridinyl]-2,2,2-trifluoroéthanone [French] [ACD/IUPAC Name]
1-[4-(4-Bromobenzoyl)piperidin-1-yl]-2,2,2-trifluoroethan-1-one
203186-01-0 [RN]
Ethanone, 1-[4-(4-bromobenzoyl)-1-piperidinyl]-2,2,2-trifluoro- [ACD/Index Name]
(4-Bromophenyl)[1-(trifluoroacetyl)-4-piperidinyl]methanone
(4-bromophenyl)[1-(trifluoroacetyl)piperidin-4-yl]methanone
[203186-01-0] [RN]
1-(4-(4-bromobenzoyl)piperidin-1-yl)-2,2,2-trifluoroethan-1-one
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 471.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.6±28.7 °C
    Index of Refraction: 1.530
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.87
    ACD/KOC (pH 5.5): 1526.80
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 196.87
    ACD/KOC (pH 7.4): 1526.80
    Polar Surface Area: 37 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 238.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 1.99E-005 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):  4.405
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -9.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1604
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6688  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2163
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9460
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 12.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7013 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3311
      Log Koc:  3.520 

 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 = 1.221 (BCF = 16.63)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.816E+007  hours   (2.007E+006 days)
    Half-Life from Model Lake : 5.254E+008  hours   (2.189E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       4.3e-005        11.8         1000       
   Water     4.62            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.646           3.89e+004    0          
     Persistence Time: 7.7e+003 hr

    Click to predict properties on the Chemicalize site


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