ChemSpider 2D Image | Ethyl 1-{2-[2-(2-anilino-2-oxoethyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4-piperidinecarboxylate | C22H30N4O5

Ethyl 1-{2-[2-(2-anilino-2-oxoethyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4-piperidinecarboxylate

  • Molecular FormulaC22H30N4O5
  • Average mass430.497 Da
  • Monoisotopic mass430.221619 Da
  • ChemSpider ID11755459

More details:

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

1-{2-[2-(2-Anilino-2-oxoéthyl)-3-oxo-1-pipérazinyl]-2-oxoéthyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[2-oxo-2-[3-oxo-2-[2-oxo-2-(phenylamino)ethyl]-1-piperazinyl]ethyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{2-[2-(2-anilino-2-oxoethyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-{2-[2-(2-anilino-2-oxoethyl)-3-oxopiperazin-1-yl]-2-oxoethyl}piperidine-4-carboxylate
Ethyl-1-{2-[2-(2-anilino-2-oxoethyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[2-Oxo-2-(3-oxo-2-phenylcarbamoylmethyl-piperazin-1-yl)-ethyl]-piperidine-4-carboxylic acid ethyl ester
1025721-51-0 [RN]
ethyl 1-(2-oxo-2-(3-oxo-2-(2-oxo-2-(phenylamino)ethyl)piperazin-1-yl)ethyl)piperidine-4-carboxylate
ETHYL 1-(2-OXO-2-{3-OXO-2-[(PHENYLCARBAMOYL)METHYL]PIPERAZIN-1-YL}ETHYL)PIPERIDINE-4-CARBOXYLATE
ethyl 1-(2-oxo-2-{3-oxo-2-[2-oxo-2-(phenylamino)ethyl]piperazin-1-yl}ethyl)piperidine-4-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 713.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.3±3.0 kJ/mol
    Flash Point: 385.1±32.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 113.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.39
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.65
    ACD/KOC (pH 7.4): 48.79
    Polar Surface Area: 108 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 347.5±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-016  (Modified Grain method)
    Subcooled liquid VP: 6.74E-013 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):  267.1
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5277e+005 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 :   9.00E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -19.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2701
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9926  (months      )
   Biowin4 (Primary Survey Model) :   3.7888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4032
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6723
 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):  8.99E-011 Pa (6.74E-013 mm Hg)
  Log Koa (Koawin est  ): 18.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+004 
       Octanol/air (Koa) model:  2.01E+006 
   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 = 167.6146 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 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    :  1.354E+004
      Log Koc:  4.132 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+018  hours   (5.624E+016 days)
    Half-Life from Model Lake : 1.472E+019  hours   (6.135E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.04e-008       1.53         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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