ChemSpider 2D Image | Ethyl 4-{2-[(2-benzoyl-4-nitrophenyl)amino]-2-oxoethyl}-1-piperazinecarboxylate | C22H24N4O6

Ethyl 4-{2-[(2-benzoyl-4-nitrophenyl)amino]-2-oxoethyl}-1-piperazinecarboxylate

  • Molecular FormulaC22H24N4O6
  • Average mass440.449 Da
  • Monoisotopic mass440.169586 Da
  • ChemSpider ID2215284

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[(2-benzoyl-4-nitrophenyl)amino]-2-oxoethyl]-, ethyl ester [ACD/Index Name]
4-{2-[(2-Benzoyl-4-nitrophényl)amino]-2-oxoéthyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{2-[(2-benzoyl-4-nitrophenyl)amino]-2-oxoethyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl 4-{2-[(2-benzoyl-4-nitrophenyl)amino]-2-oxoethyl}piperazine-1-carboxylate
Ethyl-4-{2-[(2-benzoyl-4-nitrophenyl)amino]-2-oxoethyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[(2-Benzoyl-4-nitro-phenylcarbamoyl)-methyl]-piperazine-1-carboxylic acid ethyl ester
578736-11-5 [RN]
ethyl 4-(2-((2-benzoyl-4-nitrophenyl)amino)-2-oxoethyl)piperazine-1-carboxylate
ethyl 4-(2-{[4-nitro-2-(phenylcarbonyl)phenyl]amino}-2-oxoethyl)piperazine-1-carboxylate
ethyl 4-[2-(2-benzoyl-4-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 674.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 361.7±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 116.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 101.81
    ACD/KOC (pH 5.5): 943.17
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.27
    ACD/KOC (pH 7.4): 975.26
    Polar Surface Area: 125 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 331.2±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-014  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  0.6386
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1207 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 :   2.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -16.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4522
   Biowin2 (Non-Linear Model)     :   0.0507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7000  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4259
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4655
 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):  2.44E-009 Pa (1.83E-011 mm Hg)
  Log Koa (Koawin est  ): 20.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+003 
       Octanol/air (Koa) model:  7.87E+007 
   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 = 121.6576 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 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    :  4897
      Log Koc:  3.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.199 (BCF = 15.82)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.436E+015  hours   (1.848E+014 days)
    Half-Life from Model Lake : 4.839E+016  hours   (2.016E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       4.52e-008       2.11         1000       
   Water     4.68            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.602           3.89e+004    0          
     Persistence Time: 7.66e+003 hr

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