ChemSpider 2D Image | Ethyl [1-(2-chlorobenzyl)-3-oxo-2-piperazinyl]acetate | C15H19ClN2O3

Ethyl [1-(2-chlorobenzyl)-3-oxo-2-piperazinyl]acetate

  • Molecular FormulaC15H19ClN2O3
  • Average mass310.776 Da
  • Monoisotopic mass310.108429 Da
  • ChemSpider ID2269189

More details:

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

[1-(2-Chlorobenzyl)-3-oxo-2-pipérazinyl]acétate d'éthyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-[(2-chlorophenyl)methyl]-3-oxo-, ethyl ester [ACD/Index Name]
Ethyl [1-(2-chlorobenzyl)-3-oxo-2-piperazinyl]acetate [ACD/IUPAC Name]
Ethyl-[1-(2-chlorbenzyl)-3-oxo-2-piperazinyl]acetat [German] [ACD/IUPAC Name]
[1-(2-Chloro-benzyl)-3-oxo-piperazin-2-yl]-acetic acid ethyl ester
1009603-53-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl [1-(2-chlorobenzyl)-3-oxopiperazin-2-yl]acetate
ethyl 2-(1-(2-chlorobenzyl)-3-oxopiperazin-2-yl)acetate
ethyl 2-[1-(2-chlorobenzyl)-3-oxo-2-piperazinyl]acetate
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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: 463.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.4±27.3 °C
    Index of Refraction: 1.541
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 4.98
    ACD/KOC (pH 5.5): 91.00
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.56
    ACD/KOC (pH 7.4): 174.52
    Polar Surface Area: 59 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 254.4±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-007 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):  457.4
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13840 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 :   2.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.559E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -11.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5962
   Biowin2 (Non-Linear Model)     :   0.7555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1370  (months      )
   Biowin4 (Primary Survey Model) :   3.3804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3076
   Biowin6 (MITI Non-Linear Model):   0.0695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6543
 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):  3.97E-005 Pa (2.98E-007 mm Hg)
  Log Koa (Koawin est  ): 13.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0755 
       Octanol/air (Koa) model:  8.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6861 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2421
      Log Koc:  3.384 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.531 (BCF = 3.399)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.837E+010  hours   (1.599E+009 days)
    Half-Life from Model Lake : 4.186E+011  hours   (1.744E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.14e-006       2.2          1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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