ChemSpider 2D Image | (4-chlorophenyl)[4-(trifluoromethyl)piperidino]methanone | C13H13ClF3NO

(4-chlorophenyl)[4-(trifluoromethyl)piperidino]methanone

  • Molecular FormulaC13H13ClF3NO
  • Average mass291.697 Da
  • Monoisotopic mass291.063782 Da
  • ChemSpider ID2027539

More details:

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

(4-Chlorophenyl)[4-(trifluoromethyl)-1-piperidinyl]methanone [ACD/IUPAC Name]
(4-Chlorophényl)[4-(trifluorométhyl)-1-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
(4-chlorophenyl)[4-(trifluoromethyl)piperidino]methanone
(4-Chlorphenyl)[4-(trifluormethyl)-1-piperidinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (4-chlorophenyl)[4-(trifluoromethyl)-1-piperidinyl]- [ACD/Index Name]
(4-CHLOROPHENYL)-[4-(TRIFLUOROMETHYL)PIPERIDIN-1-YL]METHANONE
1-(4-chlorobenzoyl)-4-(trifluoromethyl)piperidine
264924-41-6 [RN]
FB-0721
MFCD00203796

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

Maybridge3_007258 [DBID]
ZINC00124523 [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: 358.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.7±27.9 °C
    Index of Refraction: 1.513
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 137.26
    ACD/KOC (pH 5.5): 1179.42
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 137.26
    ACD/KOC (pH 7.4): 1179.42
    Polar Surface Area: 20 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 219.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000256 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):  12.33
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -5.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1160
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7808  (months      )
   Biowin4 (Primary Survey Model) :   3.1926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1535
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9564
 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):  0.0341 Pa (0.000256 mm Hg)
  Log Koa (Koawin est  ): 9.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-005 
       Octanol/air (Koa) model:  0.000262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00316 
       Mackay model           :  0.00698 
       Octanol/air (Koa) model:  0.0205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7052 E-12 cm3/molecule-sec
      Half-Life =     0.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7845
      Log Koc:  3.895 

 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 = 2.047 (BCF = 111.3)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+004  hours   (488.5 days)
    Half-Life from Model Lake :  1.28E+005  hours   (5335 days)

 Removal In Wastewater Treatment:
    Total removal:              14.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.206           18.7         1000       
   Water     11.6            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  1.19            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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