ChemSpider 2D Image | N-Benzyl-1-[(5-methyl-2-furyl)methyl]-N-(2-phenylethyl)-4-piperidinecarboxamide | C27H32N2O2

N-Benzyl-1-[(5-methyl-2-furyl)methyl]-N-(2-phenylethyl)-4-piperidinecarboxamide

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID2177400

More details:

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

4-Piperidinecarboxamide, 1-[(5-methyl-2-furanyl)methyl]-N-(2-phenylethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-[(5-methyl-2-furyl)methyl]-N-(2-phenylethyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-1-[(5-methyl-2-furyl)methyl]-N-(2-phenylethyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Benzyl-1-[(5-méthyl-2-furyl)méthyl]-N-(2-phényléthyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-Benzyl-1-[(5-methyl-2-furyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
1-(5-Methyl-furan-2-ylmethyl)-piperidine-4-carboxylic acid benzyl-phenethyl-amide
N-benzyl-1-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.6±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 26.85
ACD/KOC (pH 5.5): 96.74
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1176.41
ACD/KOC (pH 7.4): 4239.29
Polar Surface Area: 37 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 367.8±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-011  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.04487
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25722 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.455E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -12.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9196
   Biowin2 (Non-Linear Model)     :   0.9100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8639  (months      )
   Biowin4 (Primary Survey Model) :   3.0369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3716
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4383
 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):  4.25E-007 Pa (3.19E-009 mm Hg)
  Log Koa (Koawin est  ): 17.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05 
       Octanol/air (Koa) model:  9.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.5424 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.465 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.808E+007
      Log Koc:  7.257 

 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 = 3.566 (BCF = 3680)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.637E+010  hours   (2.349E+009 days)
    Half-Life from Model Lake : 6.149E+011  hours   (2.562E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       2.8e-005        0.949        1000       
   Water     3.89            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 4.37e+003 hr

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