ChemSpider 2D Image | 2-(4-Benzyl-1-piperidinyl)-5-(isobutyrylamino)-N-(tetrahydro-2-furanylmethyl)benzamide | C28H37N3O3

2-(4-Benzyl-1-piperidinyl)-5-(isobutyrylamino)-N-(tetrahydro-2-furanylmethyl)benzamide

  • Molecular FormulaC28H37N3O3
  • Average mass463.612 Da
  • Monoisotopic mass463.283478 Da
  • ChemSpider ID3432685

More details:

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

2-(4-Benzyl-1-piperidinyl)-5-(isobutyrylamino)-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperidinyl)-5-(isobutyrylamino)-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
2-(4-Benzyl-1-pipéridinyl)-5-(isobutyrylamino)-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 5-[(2-methyl-1-oxopropyl)amino]-2-[4-(phenylmethyl)-1-piperidinyl]-N-[(tetrahydro-2-furanyl)methyl]- [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: 677.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.4±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 135.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 641.54
ACD/KOC (pH 5.5): 3128.18
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1000.39
ACD/KOC (pH 7.4): 4877.95
Polar Surface Area: 71 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 402.6±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-016  (Modified Grain method)
    Subcooled liquid VP: 5.95E-013 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):  0.008749
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.926E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -14.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5773
   Biowin2 (Non-Linear Model)     :   0.1872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7499  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3247
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3590
 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):  7.93E-011 Pa (5.95E-013 mm Hg)
  Log Koa (Koawin est  ): 20.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+004 
       Octanol/air (Koa) model:  1.51E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8327 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.266E+004
      Log Koc:  4.967 

 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 = 3.939 (BCF = 8688)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+013  hours   (1.263E+012 days)
    Half-Life from Model Lake : 3.306E+014  hours   (1.377E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.000142        1.89         1000       
   Water     1.18            4.32e+003    1000       
   Soil      60.2            8.64e+003    1000       
   Sediment  38.6            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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