ChemSpider 2D Image | 1-(4-Benzyl-1-piperidinyl)-1-butanone | C16H23NO

1-(4-Benzyl-1-piperidinyl)-1-butanone

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID785179

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

1-(4-Benzyl-1-piperidinyl)-1-butanon [German] [ACD/IUPAC Name]
1-(4-Benzyl-1-piperidinyl)-1-butanone [ACD/IUPAC Name]
1-(4-Benzyl-1-pipéridinyl)-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
1-(1-Oxobutyl)-4-(phenylmethyl)piperidine
1-(1-oxobutyl)-4-benzylpiperidine
1-(4-benzylpiperidin-1-yl)butan-1-one
1-(4-Benzyl-piperidin-1-yl)-butan-1-one
1-(4-benzylpiperidino)-1-butanone
1-[4-(phenylmethyl)piperidin-1-yl]butan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-37156 [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: 390.0±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 159.5±9.9 °C
    Index of Refraction: 1.531
    Molar Refractivity: 74.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 555.81
    ACD/KOC (pH 5.5): 3209.37
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 555.81
    ACD/KOC (pH 7.4): 3209.37
    Polar Surface Area: 20 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 240.1±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-006  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  9.946
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.765 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.827E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0236
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2848
   Biowin6 (MITI Non-Linear Model):   0.1823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5807
 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):  0.00895 Pa (6.71E-005 mm Hg)
  Log Koa (Koawin est  ): 10.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  0.00546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  0.304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5219 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.733E+004
      Log Koc:  4.239 

 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 = 2.367 (BCF = 233)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.735E+004  hours   (3639 days)
    Half-Life from Model Lake :  9.53E+005  hours   (3.971E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.058           6.18         1000       
   Water     12.4            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  2.79            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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