ChemSpider 2D Image | N-Cyclopentyl-1-(3,4,5-trimethoxybenzyl)-4-piperidinecarboxamide | C21H32N2O4

N-Cyclopentyl-1-(3,4,5-trimethoxybenzyl)-4-piperidinecarboxamide

  • Molecular FormulaC21H32N2O4
  • Average mass376.490 Da
  • Monoisotopic mass376.236206 Da
  • ChemSpider ID3450022

More details:

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

4-Piperidinecarboxamide, N-cyclopentyl-1-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
N-Cyclopentyl-1-(3,4,5-trimethoxybenzyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-1-(3,4,5-trimethoxybenzyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Cyclopentyl-1-(3,4,5-triméthoxybenzyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(3,4,5-Trimethoxy-benzyl)-piperidine-4-carboxylic acid cyclopentylamide
755003-55-5 [RN]
N-cyclopentyl-1-(3,4,5-trimethoxybenzyl)piperidine-4-carboxamide
N-cyclopentyl-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 540.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.8±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 104.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.81
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 8.96
    ACD/KOC (pH 7.4): 126.94
    Polar Surface Area: 60 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 47.2±5.0 dyne/cm
    Molar Volume: 326.9±5.0 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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  17.55
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.549E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -13.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9689
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8838  (months      )
   Biowin4 (Primary Survey Model) :   3.4533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3642
   Biowin6 (MITI Non-Linear Model):   0.0743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5907
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.5240 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.585 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.078E+004
      Log Koc:  4.318 

 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 = 1.452 (BCF = 28.3)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+012  hours   (1.644E+011 days)
    Half-Life from Model Lake : 4.303E+013  hours   (1.793E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.81e-007       0.786        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement