ChemSpider 2D Image | 3-oxo-3-piperidin-1-ylpropan-1-amine | C8H16N2O

3-oxo-3-piperidin-1-ylpropan-1-amine

  • Molecular FormulaC8H16N2O
  • Average mass156.225 Da
  • Monoisotopic mass156.126266 Da
  • ChemSpider ID4987059

More details:

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

161862-09-5 [RN]
1-Propanone, 3-amino-1-(1-piperidinyl)- [ACD/Index Name]
3-Amino-1-(1-piperidinyl)-1-propanon [German] [ACD/IUPAC Name]
3-Amino-1-(1-piperidinyl)-1-propanone [ACD/IUPAC Name]
3-Amino-1-(1-pipéridinyl)-1-propanone [French] [ACD/IUPAC Name]
3-amino-1-(piperidin-1-yl)propan-1-one
3-Amino-1-piperidin-1-yl-propan-1-one
3-oxo-3-piperidin-1-ylpropan-1-amine
(3-oxo-3-piperidin-1-ylpropyl)amine
[161862-09-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06212596 [DBID]
BAS 16463654 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 303.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 137.2±23.2 °C
    Index of Refraction: 1.503
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.16
    ACD/LogD (pH 5.5): -3.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 46 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 149.0±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00214  (Modified Grain method)
    Subcooled liquid VP: 0.00602 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):  4278
       log Kow used: -0.10 (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 :   7.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -9.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0371
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8242  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6047
   Biowin6 (MITI Non-Linear Model):   0.6589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1026
 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):  0.803 Pa (0.00602 mm Hg)
  Log Koa (Koawin est  ): 9.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-006 
       Octanol/air (Koa) model:  0.000628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000135 
       Mackay model           :  0.000299 
       Octanol/air (Koa) model:  0.0478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3973 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.7
      Log Koc:  2.280 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.629E+007  hours   (4.012E+006 days)
    Half-Life from Model Lake :  1.05E+009  hours   (4.377E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000178        3.04         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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