ChemSpider 2D Image | Ethyl 4-[4-(methoxycarbonyl)phenyl]-1-piperazinecarboxylate | C15H20N2O4

Ethyl 4-[4-(methoxycarbonyl)phenyl]-1-piperazinecarboxylate

  • Molecular FormulaC15H20N2O4
  • Average mass292.330 Da
  • Monoisotopic mass292.142303 Da
  • ChemSpider ID17929252

More details:

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

1-Piperazinecarboxylic acid, 4-[4-(methoxycarbonyl)phenyl]-, ethyl ester [ACD/Index Name]
4-[4-(Méthoxycarbonyl)phényl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
924869-10-3 [RN]
Ethyl 4-[4-(methoxycarbonyl)phenyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[4-(methoxycarbonyl)phenyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
[924869-10-3] [RN]
EA-0730
ethyl 4-(4-(methoxycarbonyl)phenyl)piperazine-1-carboxylate
ethyl 4-(4-methoxycarbonylphenyl)piperazine-1-carboxylate
Ethyl 4-[4-(methoxycarbonyl)phenyl]piperazine-1-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 441.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.6±27.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.48
    ACD/KOC (pH 5.5): 410.99
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.51
    ACD/KOC (pH 7.4): 411.34
    Polar Surface Area: 59 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 244.8±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-006  (Modified Grain method)
    Subcooled liquid VP: 6.78E-005 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):  54.87
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  555.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.924E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6568
   Biowin2 (Non-Linear Model)     :   0.8486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2199
   Biowin6 (MITI Non-Linear Model):   0.1199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0618
 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):  0.00904 Pa (6.78E-005 mm Hg)
  Log Koa (Koawin est  ): 13.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000332 
       Octanol/air (Koa) model:  3.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2531 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.1
      Log Koc:  2.413 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.082E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.127  years  
  Kb Half-Life at pH 7:      71.268  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.459 (BCF = 28.76)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.019E+008  hours   (3.758E+007 days)
    Half-Life from Model Lake : 9.838E+009  hours   (4.099E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       8.83e-006       2.75         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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