ChemSpider 2D Image | 2-(4-Benzyl-1-piperidinyl)-N-(2,6-dimethylphenyl)acetamide | C22H28N2O

2-(4-Benzyl-1-piperidinyl)-N-(2,6-dimethylphenyl)acetamide

  • Molecular FormulaC22H28N2O
  • Average mass336.470 Da
  • Monoisotopic mass336.220154 Da
  • ChemSpider ID4967943

More details:






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

1-Piperidineacetamide, N-(2,6-dimethylphenyl)-4-(phenylmethyl)- [ACD/Index Name]
2-(4-Benzyl-1-piperidinyl)-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperidinyl)-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-(4-Benzyl-1-pipéridinyl)-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-benzylpiperidin-1-yl)-N-(2,6-dimethylphenyl)acetamide
2-(4-Benzyl-piperidin-1-yl)-N-(2,6-dimethyl-phenyl)-acetamide
83471-39-0 [RN]
MFCD06190341

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 488.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.5±25.4 °C
    Index of Refraction: 1.593
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 41.25
    ACD/KOC (pH 5.5): 167.98
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1195.97
    ACD/KOC (pH 7.4): 4870.48
    Polar Surface Area: 32 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 46.8±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) =  4.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  501.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  213.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
        Subcooled liquid VP: 2.49E-008 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):  2.081
           log Kow used: 4.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.2782 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.22E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.255E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.16  (KowWin est)
      Log Kaw used:  -9.474  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.634
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8843
       Biowin2 (Non-Linear Model)     :   0.9029
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9440  (months      )
       Biowin4 (Primary Survey Model) :   3.0790  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0134
       Biowin6 (MITI Non-Linear Model):   0.0116
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6319
     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):  3.32E-006 Pa (2.49E-008 mm Hg)
      Log Koa (Koawin est  ): 13.634
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.904 
           Octanol/air (Koa) model:  10.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.97 
           Mackay model           :  0.986 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 125.2434 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.025 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.27E+005
          Log Koc:  5.104 
    
     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 = 2.505 (BCF = 320.2)
           log Kow used: 4.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.307E+008  hours   (5.444E+006 days)
        Half-Life from Model Lake : 1.425E+009  hours   (5.939E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              37.86  percent
        Total biodegradation:        0.38  percent
        Total sludge adsorption:    37.48  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       0.00185         2.05         1000       
       Water     8.43            1.44e+003    1000       
       Soil      87.8            2.88e+003    1000       
       Sediment  3.73            1.3e+004     0          
         Persistence Time: 2.89e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement