ChemSpider 2D Image | 1,3-Dimethyl-5-[2-oxo-2-(1-piperazinyl)ethyl]-2,4-imidazolidinedione | C11H18N4O3

1,3-Dimethyl-5-[2-oxo-2-(1-piperazinyl)ethyl]-2,4-imidazolidinedione

  • Molecular FormulaC11H18N4O3
  • Average mass254.286 Da
  • Monoisotopic mass254.137894 Da
  • ChemSpider ID3964884

More details:

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

1,3-Dimethyl-5-[2-oxo-2-(1-piperazinyl)ethyl]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-[2-oxo-2-(1-piperazinyl)ethyl]-2,4-imidazolidinedione [ACD/IUPAC Name]
1,3-Diméthyl-5-[2-oxo-2-(1-pipérazinyl)éthyl]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
1,3-Dimethyl-5-[2-oxo-2-(piperazin-1-yl)ethyl]imidazolidine-2,4-dione
1009673-49-7 [RN]
2,4-Imidazolidinedione, 1,3-dimethyl-5-[2-oxo-2-(1-piperazinyl)ethyl]- [ACD/Index Name]
1,3-Dimethyl-5-(2-oxo-2-(piperazin-1-yl)ethyl)imidazolidine-2,4-dione
1,3-Dimethyl-5-(2-oxo-2-piperazin-1-yl-ethyl)-imid
1,3-dimethyl-5-(2-oxo-2-piperazin-1-ylethyl)imidazolidine-2,4-dione
1,3-Dimethyl-5-(2-oxo-2-piperazin-1-yl-ethyl)-imidazolidine-2,4-dione
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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: 426.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.6±31.5 °C
    Index of Refraction: 1.530
    Molar Refractivity: 63.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -2.31
    ACD/LogD (pH 5.5): -2.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.97
    Polar Surface Area: 73 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 204.6±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) =  -2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  9.102e+004
       log Kow used: -2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8619e+005 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 :   9.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.087E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.25  (KowWin est)
  Log Kaw used:  -16.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9905
   Biowin2 (Non-Linear Model)     :   0.9608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2571
   Biowin6 (MITI Non-Linear Model):   0.0507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1283
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 14.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  34.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.5254 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.9
      Log Koc:  1.740 

 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: -2.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.605E+014  hours   (4.002E+013 days)
    Half-Life from Model Lake : 1.048E+016  hours   (4.366E+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       1.2e-010        1.98         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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