ChemSpider 2D Image | 2-[4-(1-Methyl-2,5-dioxo-3-pyrrolidinyl)-1-piperazinyl]acetamide | C11H18N4O3

2-[4-(1-Methyl-2,5-dioxo-3-pyrrolidinyl)-1-piperazinyl]acetamide

  • Molecular FormulaC11H18N4O3
  • Average mass254.286 Da
  • Monoisotopic mass254.137894 Da
  • ChemSpider ID2866033

More details:

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

1-Piperazineacetamide, 4-(1-methyl-2,5-dioxo-3-pyrrolidinyl)- [ACD/Index Name]
2-[4-(1-Methyl-2,5-dioxo-3-pyrrolidinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
2-[4-(1-Methyl-2,5-dioxo-3-pyrrolidinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
2-[4-(1-Méthyl-2,5-dioxo-3-pyrrolidinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
2-[4-(1-methyl-2,5-dioxoazolidin-3-yl)piperazinyl]acetamide
2-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)piperazin-1-yl]acetamide
2-[4-(1-Methyl-2,5-dioxo-pyrrolidin-3-yl)-piperazin-1-yl]-acetamide
587850-18-8 [RN]

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

A3239/0137563 [DBID]
MLS000556615 [DBID]
SMR000147932 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.9±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 63.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -2.37
    ACD/LogD (pH 5.5): -2.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.58
    ACD/LogD (pH 7.4): -1.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.38
    Polar Surface Area: 87 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 193.4±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) =  -3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  5.035e+005
       log Kow used: -3.12 (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:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.433E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.12  (KowWin est)
  Log Kaw used:  -16.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4261
   Biowin2 (Non-Linear Model)     :   0.0865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0734  (months      )
   Biowin4 (Primary Survey Model) :   3.1103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0735
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4957
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 13.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  9.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.3314 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  440.4
      Log Koc:  2.644 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+015  hours   (8.038E+013 days)
    Half-Life from Model Lake : 2.104E+016  hours   (8.768E+014 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       6.31e-010       1.1          1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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