ChemSpider 2D Image | 4-(2-Hydroxyethyl)-2-piperazinone | C6H12N2O2

4-(2-Hydroxyethyl)-2-piperazinone

  • Molecular FormulaC6H12N2O2
  • Average mass144.172 Da
  • Monoisotopic mass144.089874 Da
  • ChemSpider ID1246015

More details:

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

23936-04-1 [RN]
2-Piperazinone, 4-(2-hydroxyethyl)- [ACD/Index Name]
4-(2-Hydroxyethyl)-2-piperazinon [German] [ACD/IUPAC Name]
4-(2-Hydroxyethyl)-2-piperazinone [ACD/IUPAC Name]
4-(2-Hydroxyéthyl)-2-pipérazinone [French] [ACD/IUPAC Name]
(4S)-4-(1H-indol-3-ylmethyl)oxazolidin-2-one;(S)-4-((1H-Indol-3-yl)methyl)oxazolidin-2-one
[23936-04-1] [RN]
4-(2-hydroxyethyl)-2-piperazin-4-iumone
4-(2hydroxyethyl)-2-piperazinone
4-(2-hydroxyethyl)piperazin-2-one
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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: 374.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±6.0 kJ/mol
    Flash Point: 180.5±25.1 °C
    Index of Refraction: 1.493
    Molar Refractivity: 36.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.90
    ACD/LogD (pH 5.5): -2.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.26
    Polar Surface Area: 53 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 125.1±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) =  -2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-007  (Modified Grain method)
    Subcooled liquid VP: 9.07E-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):  2.843e+005
       log Kow used: -2.18 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.646E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.18  (KowWin est)
  Log Kaw used:  -12.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8425
   Biowin2 (Non-Linear Model)     :   0.9274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6442
   Biowin6 (MITI Non-Linear Model):   0.7276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9819
 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):  0.00121 Pa (9.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.00762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0822 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2537 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+011  hours   (5.633E+009 days)
    Half-Life from Model Lake : 1.475E+012  hours   (6.145E+010 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       8.03e-008       2.37         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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