ChemSpider 2D Image | Methyl 4-{3-[4-(2-cyanoethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate | C19H22N4O4

Methyl 4-{3-[4-(2-cyanoethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID2502997

More details:






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

4-{3-[4-(2-Cyanoéthyl)-1-pipérazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-[4-(2-cyanoethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl]-, methyl ester [ACD/Index Name]
Methyl 4-{3-[4-(2-cyanoethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate [ACD/IUPAC Name]
Methyl-4-{3-[4-(2-cyanethyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoat [German] [ACD/IUPAC Name]
4-{3-[4-(2-Cyano-ethyl)-piperazin-1-yl]-2,5-dioxo-pyrrolidin-1-yl}-benzoic acid methyl ester
587849-61-4 [RN]
methyl 4-[3-[4-(2-cyanoethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
methyl 4-{3-[4-(2-cyanoethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl}benzoate
methyl 4-{3-[4-(2-cyanoethyl)piperazinyl]-2,5-dioxoazolidinyl}benzoate

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

A3507/0148557 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 639.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.8±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.83
    ACD/LogD (pH 5.5): -0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.11
    ACD/LogD (pH 7.4): -0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.36
    Polar Surface Area: 94 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 284.5±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) =  -1.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  595.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.92E-013  (Modified Grain method)
        Subcooled liquid VP: 9.93E-011 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):  1854
           log Kow used: -1.38 (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 :   1.33E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.676E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.38  (KowWin est)
      Log Kaw used:  -16.265  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.885
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6419
       Biowin2 (Non-Linear Model)     :   0.8836
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9288  (months      )
       Biowin4 (Primary Survey Model) :   2.9011  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0991
       Biowin6 (MITI Non-Linear Model):   0.0085
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1117
     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):  1.32E-008 Pa (9.93E-011 mm Hg)
      Log Koa (Koawin est  ): 14.885
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  227 
           Octanol/air (Koa) model:  188 
       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 = 149.7265 E-12 cm3/molecule-sec
          Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.857 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    :  242.1
          Log Koc:  2.384 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.405E-001  L/mol-sec
      Kb Half-Life at pH 8:      57.080  days   
      Kb Half-Life at pH 7:       1.563  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -1.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.472E+014  hours   (3.53E+013 days)
        Half-Life from Model Lake : 9.243E+015  hours   (3.851E+014 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       2.43e-007       1.71         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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