ChemSpider 2D Image | Methyl 1-benzyl-4-((propionyl)phenylamino)piperidine-4-carboxylate | C23H28N2O3

Methyl 1-benzyl-4-((propionyl)phenylamino)piperidine-4-carboxylate

  • Molecular FormulaC23H28N2O3
  • Average mass380.480 Da
  • Monoisotopic mass380.209991 Da
  • ChemSpider ID2006574

More details:

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

1-Benzyl-4-[phényl(propionyl)amino]-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
262-590-8 [EINECS]
4-Piperidinecarboxylic acid, 4-[(1-oxopropyl)phenylamino]-1-(phenylmethyl)-, methyl ester [ACD/Index Name]
61085-72-1 [RN]
Methyl 1-benzyl-4-((propionyl)phenylamino)piperidine-4-carboxylate
methyl 1-benzyl-4-[(propionyl)phenylamino]piperidine-4-carboxylate
Methyl 1-benzyl-4-[phenyl(propionyl)amino]-4-piperidinecarboxylate [ACD/IUPAC Name]
Methyl 1-benzyl-4-[phenyl(propionyl)amino]piperidine-4-carboxylate
Methyl 4-[(1-oxopropyl)phenylamino]-1-(phenylmethyl)-4-piperidinecarboxylate
Methyl-1-benzyl-4-[phenyl(propionyl)amino]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 490.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.5±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 21.45
ACD/KOC (pH 5.5): 185.14
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 126.64
ACD/KOC (pH 7.4): 1092.99
Polar Surface Area: 50 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 325.5±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-010  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  8.712
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8177
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0214  (months      )
   Biowin4 (Primary Survey Model) :   3.3015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1890
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1075
 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):  5.56E-006 Pa (4.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.54 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.5904 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.898E+004
      Log Koc:  4.462 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.704 (BCF = 50.58)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.471E+009  hours   (1.446E+008 days)
    Half-Life from Model Lake : 3.787E+010  hours   (1.578E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       4.98e-005       2.18         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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