ChemSpider 2D Image | 1-Butyl-4-piperidinone | C9H17NO

1-Butyl-4-piperidinone

  • Molecular FormulaC9H17NO
  • Average mass155.237 Da
  • Monoisotopic mass155.131012 Da
  • ChemSpider ID81242

More details:

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

1-Butyl-4-piperidinon [German] [ACD/IUPAC Name]
1-Butyl-4-piperidinone [ACD/IUPAC Name]
1-Butyl-4-pipéridinone [French] [ACD/IUPAC Name]
1-Butylpiperidin-4-One
23081-86-9 [RN]
245-420-7 [EINECS]
4-Piperidinone, 1-butyl- [ACD/Index Name]
[23081-86-9] [RN]
1-BUTYL-4-PIPERIDONE
1-Butyltetrahydro-4(1H)-pyridinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023404 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 240.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 92.1±10.0 °C
    Index of Refraction: 1.463
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): -1.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.23
    Polar Surface Area: 20 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 164.6±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0353  (Modified Grain method)
    Subcooled liquid VP: 0.0485 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):  1.452e+005
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6053e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-008  atm-m3/mole
   Group Method:   4.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.966E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -5.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5836
   Biowin2 (Non-Linear Model)     :   0.4930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8772  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5108
   Biowin6 (MITI Non-Linear Model):   0.5724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4300
 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):  6.47 Pa (0.0485 mm Hg)
  Log Koa (Koawin est  ): 6.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-007 
       Octanol/air (Koa) model:  1.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-005 
       Mackay model           :  3.71E-005 
       Octanol/air (Koa) model:  9.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.8888 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.39
      Log Koc:  1.835 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.529E+005  hours   (6372 days)
    Half-Life from Model Lake : 1.668E+006  hours   (6.952E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0734          1.72         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0752          3.24e+003    0          
     Persistence Time: 494 hr

    Click to predict properties on the Chemicalize site


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