ChemSpider 2D Image | N-[1-Cyclohexyl-3-(propylamino)-2-propanyl]-3-[(3-methoxypropoxy)(phenyl)methyl]-1-piperidinecarboxamide | C29H49N3O3

N-[1-Cyclohexyl-3-(propylamino)-2-propanyl]-3-[(3-methoxypropoxy)(phenyl)methyl]-1-piperidinecarboxamide

  • Molecular FormulaC29H49N3O3
  • Average mass487.718 Da
  • Monoisotopic mass487.377380 Da
  • ChemSpider ID9837868

More details:

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

1-Piperidinecarboxamide, N-[2-cyclohexyl-1-[(propylamino)methyl]ethyl]-3-[(3-methoxypropoxy)phenylmethyl]- [ACD/Index Name]
N-[1-Cyclohexyl-3-(propylamino)-2-propanyl]-3-[(3-methoxypropoxy)(phenyl)methyl]-1-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[1-Cyclohexyl-3-(propylamino)-2-propanyl]-3-[(3-methoxypropoxy)(phenyl)methyl]-1-piperidinecarboxamide [ACD/IUPAC Name]
N-[1-Cyclohexyl-3-(propylamino)-2-propanyl]-3-[(3-méthoxypropoxy)(phényl)méthyl]-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 640.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.4±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 143.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 11.15
ACD/KOC (pH 5.5): 26.04
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 49.21
ACD/KOC (pH 7.4): 114.95
Polar Surface Area: 63 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 469.6±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.005317
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5568 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.226E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -14.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1025
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1505  (months      )
   Biowin4 (Primary Survey Model) :   3.1727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1728
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8713
 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):  1.83E-008 Pa (1.37E-010 mm Hg)
  Log Koa (Koawin est  ): 20.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  164 
       Octanol/air (Koa) model:  4.32E+007 
   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 = 163.6510 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 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    :  5.021E+005
      Log Koc:  5.701 

 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 = 3.996 (BCF = 9900)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.389E+012  hours   (3.079E+011 days)
    Half-Life from Model Lake :  8.06E+013  hours   (3.358E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       4.96e-006       1.57         1000       
   Water     2.17            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 5.38e+003 hr

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