ChemSpider 2D Image | Ethyl 4-[(2Z)-2-(benzoylamino)-3-(2-chlorophenyl)-2-propenoyl]-1-piperazinecarboxylate | C23H24ClN3O4

Ethyl 4-[(2Z)-2-(benzoylamino)-3-(2-chlorophenyl)-2-propenoyl]-1-piperazinecarboxylate

  • Molecular FormulaC23H24ClN3O4
  • Average mass441.907 Da
  • Monoisotopic mass441.145538 Da
  • ChemSpider ID4661667

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinecarboxylic acid, 4-[(2Z)-2-(benzoylamino)-3-(2-chlorophenyl)-1-oxo-2-propen-1-yl]-, ethyl ester [ACD/Index Name]
4-[(2Z)-2-(Benzoylamino)-3-(2-chlorophényl)-2-propenoyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(2Z)-2-(benzoylamino)-3-(2-chlorophenyl)-2-propenoyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl 4-[(2Z)-2-(benzoylamino)-3-(2-chlorophenyl)prop-2-enoyl]piperazine-1-carboxylate
Ethyl-4-[(2Z)-2-(benzoylamino)-3-(2-chlorphenyl)-2-propenoyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 4-(2-benzamido-3-(2-chlorophenyl)acryloyl)piperazine-1-carboxylate
374550-24-0 [RN]
4-[2-Benzoylamino-3-(2-chloro-phenyl)-acryloyl]-piperazine-1-carboxylic acid ethyl ester
4329-20-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 691.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.3±3.0 kJ/mol
    Flash Point: 371.7±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 119.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.97
    ACD/KOC (pH 5.5): 667.54
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.96
    ACD/KOC (pH 7.4): 667.41
    Polar Surface Area: 79 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 339.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-014  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  1.107
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -15.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9827
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8829  (months      )
   Biowin4 (Primary Survey Model) :   3.6542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1777
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9498
 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):  3.63E-009 Pa (2.72E-011 mm Hg)
  Log Koa (Koawin est  ): 19.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  827 
       Octanol/air (Koa) model:  3.8E+006 
   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 =  75.8191 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.693 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  8.648E+004
      Log Koc:  4.937 

 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 = 2.167 (BCF = 147)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+014  hours   (6.186E+012 days)
    Half-Life from Model Lake :  1.62E+015  hours   (6.749E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       2.39e-006       2.69         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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