ChemSpider 2D Image | N-(3-Isobutoxy-4-methoxyphenyl)-1-(3-phenylpropyl)-3-piperidinecarboxamide | C26H36N2O3

N-(3-Isobutoxy-4-methoxyphenyl)-1-(3-phenylpropyl)-3-piperidinecarboxamide

  • Molecular FormulaC26H36N2O3
  • Average mass424.576 Da
  • Monoisotopic mass424.272583 Da
  • ChemSpider ID2148792

More details:

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

3-Piperidinecarboxamide, N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)- [ACD/Index Name]
N-(3-Isobutoxy-4-methoxyphenyl)-1-(3-phenylpropyl)-3-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(3-Isobutoxy-4-methoxyphenyl)-1-(3-phenylpropyl)-3-piperidinecarboxamide [ACD/IUPAC Name]
N-(3-Isobutoxy-4-méthoxyphényl)-1-(3-phénylpropyl)-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Isobutoxy-4-methoxyphenyl)-1-(3-phenylpropyl)piperidine-3-carboxamide
N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidine-3-carboxamide

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

BAS 01313101 [DBID]
CBMicro_035824 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 591.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.8±30.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 126.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 2.68
    ACD/KOC (pH 5.5): 11.48
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 106.52
    ACD/KOC (pH 7.4): 456.63
    Polar Surface Area: 51 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 388.8±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-012  (Modified Grain method)
    Subcooled liquid VP: 5.92E-010 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):  0.06065
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.367E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -12.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9969
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7828  (months      )
   Biowin4 (Primary Survey Model) :   3.2432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0815
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8849
 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):  7.89E-008 Pa (5.92E-010 mm Hg)
  Log Koa (Koawin est  ): 18.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38 
       Octanol/air (Koa) model:  3.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.1592 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.506 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.38E+005
      Log Koc:  5.377 

 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 = 3.403 (BCF = 2527)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.278E+011  hours   (1.366E+010 days)
    Half-Life from Model Lake : 3.576E+012  hours   (1.49E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       3.07e-005       0.95         1000       
   Water     4.77            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

    Click to predict properties on the Chemicalize site


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