ChemSpider 2D Image | N-{2-[(2-Methyl-1-piperidinyl)carbonyl]phenyl}-4-(trifluoromethyl)benzamide | C21H21F3N2O2

N-{2-[(2-Methyl-1-piperidinyl)carbonyl]phenyl}-4-(trifluoromethyl)benzamide

  • Molecular FormulaC21H21F3N2O2
  • Average mass390.399 Da
  • Monoisotopic mass390.155518 Da
  • ChemSpider ID4460418

More details:

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

Benzamide, N-[2-[(2-methyl-1-piperidinyl)carbonyl]phenyl]-4-(trifluoromethyl)- [ACD/Index Name]
N-{2-[(2-Methyl-1-piperidinyl)carbonyl]phenyl}-4-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
N-{2-[(2-Methyl-1-piperidinyl)carbonyl]phenyl}-4-(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-{2-[(2-Méthyl-1-pipéridinyl)carbonyl]phényl}-4-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
881590-25-6 [RN]
MFCD06616975
N-[2-(2-methylpiperidine-1-carbonyl)phenyl]-4-(trifluoromethyl)benzamide
N-{2-[(2-methylpiperidin-1-yl)carbonyl]phenyl}-4-(trifluoromethyl)benzamide
N-{2-[(2-methylpiperidyl)carbonyl]phenyl}[4-(trifluoromethyl)phenyl]carboxamide

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

A3909/0166248 [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: 449.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.5±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1515.01
    ACD/KOC (pH 5.5): 6578.68
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1514.99
    ACD/KOC (pH 7.4): 6578.62
    Polar Surface Area: 49 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 306.9±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-011  (Modified Grain method)
    Subcooled liquid VP: 7.18E-009 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):  0.2814
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.876E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -8.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4616
   Biowin2 (Non-Linear Model)     :   0.0561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7150  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5833
 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):  9.57E-007 Pa (7.18E-009 mm Hg)
  Log Koa (Koawin est  ): 13.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13 
       Octanol/air (Koa) model:  8.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4878 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.794E+004
      Log Koc:  4.254 

 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 = 2.993 (BCF = 984.2)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+007  hours   (1.055E+006 days)
    Half-Life from Model Lake : 2.762E+008  hours   (1.151E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00983         8.42         1000       
   Water     3.47            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 8.18e+003 hr

    Click to predict properties on the Chemicalize site


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