ChemSpider 2D Image | 4-Cyclohexyl-N-ethyl-N-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)benzamide | C24H27F3N2O2

4-Cyclohexyl-N-ethyl-N-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)benzamide

  • Molecular FormulaC24H27F3N2O2
  • Average mass432.479 Da
  • Monoisotopic mass432.202454 Da
  • ChemSpider ID11023348

More details:

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

4-Cyclohexyl-N-ethyl-N-(2-oxo-2-{[2-(trifluormethyl)phenyl]amino}ethyl)benzamid [German] [ACD/IUPAC Name]
4-Cyclohexyl-N-ethyl-N-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)benzamide [ACD/IUPAC Name]
4-Cyclohexyl-N-éthyl-N-(2-oxo-2-{[2-(trifluorométhyl)phényl]amino}éthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-cyclohexyl-N-ethyl-N-[2-oxo-2-[[2-(trifluoromethyl)phenyl]amino]ethyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.4±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2390.86
ACD/KOC (pH 5.5): 9119.38
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2390.83
ACD/KOC (pH 7.4): 9119.27
Polar Surface Area: 49 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 353.4±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-012  (Modified Grain method)
    Subcooled liquid VP: 8.63E-010 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):  0.1849
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -7.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4962
   Biowin2 (Non-Linear Model)     :   0.0551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0153
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7721
 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):  1.15E-007 Pa (8.63E-010 mm Hg)
  Log Koa (Koawin est  ): 12.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.1 
       Octanol/air (Koa) model:  0.459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5817 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.827E+005
      Log Koc:  5.451 

 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 = 2.921 (BCF = 834.6)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+006  hours   (7.746E+004 days)
    Half-Life from Model Lake : 2.028E+007  hours   (8.45E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0507          10.9         1000       
   Water     4.45            4.32e+003    1000       
   Soil      84.6            8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 6.21e+003 hr

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