ChemSpider 2D Image | Ethyl 4-{3-[4-(2-amino-2-oxoethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate | C19H24N4O5

Ethyl 4-{3-[4-(2-amino-2-oxoethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate

  • Molecular FormulaC19H24N4O5
  • Average mass388.418 Da
  • Monoisotopic mass388.174683 Da
  • ChemSpider ID2961169

More details:

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

4-{3-[4-(2-Amino-2-oxoéthyl)-1-pipérazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-[4-(2-amino-2-oxoethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-{3-[4-(2-amino-2-oxoethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate [ACD/IUPAC Name]
Ethyl-4-{3-[4-(2-amino-2-oxoethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoat [German] [ACD/IUPAC Name]
4-[3-(4-Carbamoylmethyl-piperazin-1-yl)-2,5-dioxo-pyrrolidin-1-yl]-benzoic acid ethyl ester
587849-01-2 [RN]
ethyl 4-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
ethyl 4-{3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl}benzoate
ethyl 4-{3-[4-(carbamoylmethyl)piperazinyl]-2,5-dioxoazolidinyl}benzoate

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

A3239/0137541 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 684.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.5±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.92
    ACD/LogD (pH 5.5): -0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.25
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.18
    Polar Surface Area: 113 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 292.0±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) =  -1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-015  (Modified Grain method)
    Subcooled liquid VP: 3.96E-012 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):  8895
       log Kow used: -1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.281E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.99  (KowWin est)
  Log Kaw used:  -18.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5364
   Biowin2 (Non-Linear Model)     :   0.4546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9172  (months      )
   Biowin4 (Primary Survey Model) :   3.1457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1005
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6796
 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):  5.28E-010 Pa (3.96E-012 mm Hg)
  Log Koa (Koawin est  ): 16.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+003 
       Octanol/air (Koa) model:  6.32E+003 
   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 = 224.4494 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  1974
      Log Koc:  3.295 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+017  hours   (4.952E+015 days)
    Half-Life from Model Lake : 1.296E+018  hours   (5.402E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.14e-008       1.14         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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