ChemSpider 2D Image | Methyl (1-acetyl-3-oxo-2-piperazinyl)acetate | C9H14N2O4

Methyl (1-acetyl-3-oxo-2-piperazinyl)acetate

  • Molecular FormulaC9H14N2O4
  • Average mass214.219 Da
  • Monoisotopic mass214.095352 Da
  • ChemSpider ID3452963

More details:

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

(1-Acétyl-3-oxo-2-pipérazinyl)acétate de méthyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-acetyl-3-oxo-, methyl ester [ACD/Index Name]
Methyl (1-acetyl-3-oxo-2-piperazinyl)acetate [ACD/IUPAC Name]
Methyl-(1-acetyl-3-oxo-2-piperazinyl)acetat [German] [ACD/IUPAC Name]
(1-Acetyl-3-oxo-piperazin-2-yl)-acetic acid methyl ester
19831-04-0 [RN]
methyl (1-acetyl-3-oxopiperazin-2-yl)acetate
methyl 2-(1-acetyl-3-oxopiperazin-2-yl)acetate

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

A3648/0154809 [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: 448.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.3±24.6 °C
    Index of Refraction: 1.476
    Molar Refractivity: 50.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -2.06
    ACD/LogD (pH 5.5): -1.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.29
    ACD/LogD (pH 7.4): -1.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.29
    Polar Surface Area: 76 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 178.9±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) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-007  (Modified Grain method)
    Subcooled liquid VP: 9.85E-006 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):  1.284e+005
       log Kow used: -2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.220E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -10.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2400
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7576  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1785  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7740
   Biowin6 (MITI Non-Linear Model):   0.7976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4615
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00131 Pa (9.85E-006 mm Hg)
  Log Koa (Koawin est  ): 8.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  5.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0762 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.00409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7067 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.81
      Log Koc:  1.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+009  hours   (4.508E+007 days)
    Half-Life from Model Lake :  1.18E+010  hours   (4.918E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.06e-005       6.63         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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