ChemSpider 2D Image | 4-Aminopiperidin-2-on | C5H10N2O

4-Aminopiperidin-2-on

  • Molecular FormulaC5H10N2O
  • Average mass114.146 Da
  • Monoisotopic mass114.079315 Da
  • ChemSpider ID11327349

More details:

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

2-Piperidinone, 4-amino- [ACD/Index Name]
4-Amino-2-piperidinon [German] [ACD/IUPAC Name]
4-Amino-2-piperidinone [ACD/IUPAC Name]
4-Amino-2-pipéridinone [French] [ACD/IUPAC Name]
4-Aminopiperidin-2-on
4-aminopiperidin-2-one
5513-66-6 [RN]
[5513-66-6] [RN]
1260883-24-6 [RN]
38767-72-5 [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 307.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 139.8±25.9 °C
    Index of Refraction: 1.477
    Molar Refractivity: 30.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -2.11
    ACD/LogD (pH 5.5): -4.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 106.6±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000593  (Modified Grain method)
    Subcooled liquid VP: 0.00271 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):  7.642e+004
       log Kow used: -1.37 (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 :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0572
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9171  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9318  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6041
   Biowin6 (MITI Non-Linear Model):   0.6015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1249
 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):  0.361 Pa (0.00271 mm Hg)
  Log Koa (Koawin est  ): 8.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-006 
       Octanol/air (Koa) model:  0.000131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0003 
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.0323 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.84
      Log Koc:  1.578 

 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: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.192E+008  hours   (1.33E+007 days)
    Half-Life from Model Lake : 3.482E+009  hours   (1.451E+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       4.62e-005       2.14         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


    Advertisement