ChemSpider 2D Image | 1-(3-Methylbutyl)-4-piperidinone | C10H19NO

1-(3-Methylbutyl)-4-piperidinone

  • Molecular FormulaC10H19NO
  • Average mass169.264 Da
  • Monoisotopic mass169.146667 Da
  • ChemSpider ID17929452

More details:

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

1-(3-Methylbutyl)-4-piperidinon [German] [ACD/IUPAC Name]
1-(3-Methylbutyl)-4-piperidinone [ACD/IUPAC Name]
1-(3-Méthylbutyl)-4-pipéridinone [French] [ACD/IUPAC Name]
4-Piperidinone, 1-(3-methylbutyl)- [ACD/Index Name]
[90890-88-3] [RN]
1-(3-methylbutyl)piperidin-4-one
1-Isopentylpiperidin-4-one
1-Isopentyltetrahydro-4(1H)-pyridinone
1-ISOPENTYLTETRAHYDRO-PYRIDIN-4(1H)-ONE
90890-88-3 [RN]
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 252.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±3.0 kJ/mol
    Flash Point: 99.0±10.0 °C
    Index of Refraction: 1.463
    Molar Refractivity: 49.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.18
    ACD/KOC (pH 7.4): 23.58
    Polar Surface Area: 20 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 181.5±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0208  (Modified Grain method)
    Subcooled liquid VP: 0.0337 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):  5.505e+004
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85181 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-008  atm-m3/mole
   Group Method:   8.10E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.415E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -5.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4685
   Biowin2 (Non-Linear Model)     :   0.1120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3694
   Biowin6 (MITI Non-Linear Model):   0.3491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3837
 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):  4.49 Pa (0.0337 mm Hg)
  Log Koa (Koawin est  ): 6.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-007 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-005 
       Mackay model           :  5.34E-005 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2934 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.7
      Log Koc:  2.024 

 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 = 0.255 (BCF = 1.8)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.404E+004  hours   (3918 days)
    Half-Life from Model Lake : 1.026E+006  hours   (4.275E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0559          1.71         1000       
   Water     40.9            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0922          8.1e+003     0          
     Persistence Time: 845 hr

    Click to predict properties on the Chemicalize site


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