ChemSpider 2D Image | N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-2,2-diphenylacetamide | C25H28N2O2

N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-2,2-diphenylacetamide

  • Molecular FormulaC25H28N2O2
  • Average mass388.502 Da
  • Monoisotopic mass388.215088 Da
  • ChemSpider ID17324980

More details:






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

Benzeneacetamide, N-[2-(2-furanyl)-2-(1-piperidinyl)ethyl]-α-phenyl- [ACD/Index Name]
N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[2-(2-Furyl)-2-(1-pipéridinyl)éthyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
N-[2-(2-Furyl)-2-(piperidin-1-yl)ethyl]-2,2-diphenylacetamide
942855-38-1 [RN]
AKOS001542837
AKOS016330379
CHEMBL1308256
HMS2737L13
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 568.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.6±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 3.44
    ACD/KOC (pH 5.5): 18.88
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 172.48
    ACD/KOC (pH 7.4): 947.19
    Polar Surface Area: 45 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 339.4±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) =  4.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  543.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
        Subcooled liquid VP: 2.15E-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):  0.3439
           log Kow used: 4.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.737 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.76E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.843E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.71  (KowWin est)
      Log Kaw used:  -12.446  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.156
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8783
       Biowin2 (Non-Linear Model)     :   0.8943
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0008  (months      )
       Biowin4 (Primary Survey Model) :   3.1459  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1665
       Biowin6 (MITI Non-Linear Model):   0.0071
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2332
     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):  2.87E-007 Pa (2.15E-009 mm Hg)
      Log Koa (Koawin est  ): 17.156
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10.5 
           Octanol/air (Koa) model:  3.52E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 230.8008 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.556 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.57E+006
          Log Koc:  6.933 
    
     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 = 2.925 (BCF = 841.7)
           log Kow used: 4.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.317E+011  hours   (5.489E+009 days)
        Half-Life from Model Lake : 1.437E+012  hours   (5.988E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              66.44  percent
        Total biodegradation:        0.60  percent
        Total sludge adsorption:    65.84  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       2.37e-005       1.11         1000       
       Water     7.15            1.44e+003    1000       
       Soil      81.4            2.88e+003    1000       
       Sediment  11.4            1.3e+004     0          
         Persistence Time: 3.22e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement