ChemSpider 2D Image | MFCD09743648 | C5H9NO2

MFCD09743648

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID9427015

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

2-Piperidinone, 4-hydroxy- [ACD/Index Name]
476014-76-3 [RN]
4-Hydroxy-2-piperidinon [German] [ACD/IUPAC Name]
4-Hydroxy-2-piperidinone [ACD/IUPAC Name]
4-Hydroxy-2-pipéridinone [French] [ACD/IUPAC Name]
4-Hydroxypiperidin-2-on
4-Hydroxypiperidin-2-One
MFCD09743648
(R)-4-Hydroxypiperidin-2-one
(R)-4-Hydroxy-piperidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 352.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±6.0 kJ/mol
    Flash Point: 166.8±25.9 °C
    Index of Refraction: 1.498
    Molar Refractivity: 28.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.16
    ACD/LogD (pH 5.5): -2.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.59
    ACD/LogD (pH 7.4): -2.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.59
    Polar Surface Area: 49 Å2
    Polarizability: 11.2±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 96.0±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) =  -1.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  305.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  92.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
        Subcooled liquid VP: 9.7E-005 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):  1e+006
           log Kow used: -1.36 (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:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.98E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.272E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.36  (KowWin est)
      Log Kaw used:  -10.545  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.185
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0616
       Biowin2 (Non-Linear Model)     :   0.9944
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0505  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0165  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7290
       Biowin6 (MITI Non-Linear Model):   0.8418
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0804
     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):  0.0129 Pa (9.7E-005 mm Hg)
      Log Koa (Koawin est  ): 9.185
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000232 
           Octanol/air (Koa) model:  0.000376 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00831 
           Mackay model           :  0.0182 
           Octanol/air (Koa) model:  0.0292 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  45.1965 E-12 cm3/molecule-sec
          Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.840 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.523
          Log Koc:  0.183 
    
     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: -1.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:     9E+008  hours   (3.75E+007 days)
        Half-Life from Model Lake : 9.818E+009  hours   (4.091E+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       1.66e-005       5.68         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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