ChemSpider 2D Image | Methyl 4-[(cyclopropylcarbonyl)(phenyl)amino]-1-(2-phenylethyl)-4-piperidinecarboxylate | C25H30N2O3

Methyl 4-[(cyclopropylcarbonyl)(phenyl)amino]-1-(2-phenylethyl)-4-piperidinecarboxylate

  • Molecular FormulaC25H30N2O3
  • Average mass406.517 Da
  • Monoisotopic mass406.225647 Da
  • ChemSpider ID151646

More details:

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

4-[(Cyclopropylcarbonyl)(phényl)amino]-1-(2-phényléthyl)-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 4-[(cyclopropylcarbonyl)phenylamino]-1-(2-phenylethyl)-, methyl ester [ACD/Index Name]
Methyl 4-[(cyclopropylcarbonyl)(phenyl)amino]-1-(2-phenylethyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
Methyl-4-[(cyclopropylcarbonyl)(phenyl)amino]-1-(2-phenylethyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 4-((cyclopropylcarbonyl)phenylamino)-1-(2-phenylethyl)-, methyl ester
5-22-13-00538 [Beilstein]
60645-01-4 [RN]
Methyl 4-(N-(cyclopropylcarbonyl)-N-phenylamino)-1-(2-phenylethyl)-4-piperidinecarboxylate
METHYL 4-(N-(CYCLOPROPYLCARBONYL)-N-PHENYLAMINO)-1-(2-PHENYLETHYL)-4-PIPERIDINECARBOXYLATE (ANALGESIC,OPIOID)

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

BRN 0501773 [DBID]
R 32767 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.8±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 7.70
ACD/KOC (pH 5.5): 48.02
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 247.89
ACD/KOC (pH 7.4): 1545.71
Polar Surface Area: 50 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 338.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-011  (Modified Grain method)
    Subcooled liquid VP: 9.61E-009 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):  1.947
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.608 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 :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8600
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8890  (months      )
   Biowin4 (Primary Survey Model) :   3.1954  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1630
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3430
 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):  1.28E-006 Pa (9.61E-009 mm Hg)
  Log Koa (Koawin est  ): 14.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7294 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.028E+005
      Log Koc:  5.012 

 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 = 2.146 (BCF = 139.9)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.611E+009  hours   (1.921E+008 days)
    Half-Life from Model Lake :  5.03E+010  hours   (2.096E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000164        2.14         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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