ChemSpider 2D Image | Ethyl 4-[3-(4-cyclohexyl-1-piperazinyl)-2,5-dioxo-1-pyrrolidinyl]benzoate | C23H31N3O4

Ethyl 4-[3-(4-cyclohexyl-1-piperazinyl)-2,5-dioxo-1-pyrrolidinyl]benzoate

  • Molecular FormulaC23H31N3O4
  • Average mass413.510 Da
  • Monoisotopic mass413.231445 Da
  • ChemSpider ID2223452

More details:

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

4-[3-(4-Cyclohexyl-1-pipérazinyl)-2,5-dioxo-1-pyrrolidinyl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-(4-cyclohexyl-1-piperazinyl)-2,5-dioxo-1-pyrrolidinyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[3-(4-cyclohexyl-1-piperazinyl)-2,5-dioxo-1-pyrrolidinyl]benzoate [ACD/IUPAC Name]
Ethyl-4-[3-(4-cyclohexyl-1-piperazinyl)-2,5-dioxo-1-pyrrolidinyl]benzoat [German] [ACD/IUPAC Name]
4-[3-(4-Cyclohexyl-piperazin-1-yl)-2,5-dioxo-pyrrolidin-1-yl]-benzoic acid ethyl ester
590378-68-0 [RN]
ethyl 4-(3-(4-cyclohexylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl)benzoate
ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
ethyl 4-[3-(4-cyclohexylpiperazinyl)-2,5-dioxoazolidinyl]benzoate

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

A3359/0142585 [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: 615.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.8±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 112.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.10
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 3.88
    ACD/KOC (pH 7.4): 56.04
    Polar Surface Area: 70 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 333.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-013  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  63.63
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4340.5 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 :   5.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -12.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3143
   Biowin2 (Non-Linear Model)     :   0.0381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9160  (months      )
   Biowin4 (Primary Survey Model) :   2.9041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6983
 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):  9.8E-009 Pa (7.35E-011 mm Hg)
  Log Koa (Koawin est  ): 14.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  306 
       Octanol/air (Koa) model:  76.4 
   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 = 250.2957 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  1676
      Log Koc:  3.224 

 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 = 0.741 (BCF = 5.511)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+011  hours   (8.509E+009 days)
    Half-Life from Model Lake : 2.228E+012  hours   (9.283E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000941        1.03         1000       
   Water     26.2            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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