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ChemSpider 2D Image | 1-Benzyl-2,2-dimethyl-4-piperidinone | C14H19NO

1-Benzyl-2,2-dimethyl-4-piperidinone

  • Molecular FormulaC14H19NO
  • Average mass217.307 Da
  • Monoisotopic mass217.146667 Da
  • ChemSpider ID3286011

More details:

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

117623-46-8 [RN]
1-Benzyl-2,2-dimethyl-4-piperidinon [German] [ACD/IUPAC Name]
1-Benzyl-2,2-dimethyl-4-piperidinone [ACD/IUPAC Name]
1-Benzyl-2,2-diméthyl-4-pipéridinone [French] [ACD/IUPAC Name]
1-Benzyl-2,2-dimethylpiperidin-4-one
4-Piperidinone, 2,2-dimethyl-1-(phenylmethyl)- [ACD/Index Name]
(1-(1-(tert-Butoxycarbonyl)piperidin-4-yl)-1H-pyrazol-4-yl)boronic acid
[117623-46-8] [RN]
1190875-39-8 [RN]
1-Benzyl-2,2-dimethyl-piperidin-4-one
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 318.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 136.7±11.9 °C
    Index of Refraction: 1.531
    Molar Refractivity: 65.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.93
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 11.79
    ACD/KOC (pH 7.4): 177.45
    Polar Surface Area: 20 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 210.7±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.000564 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):  1.978e+004
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4351.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -7.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3898
   Biowin2 (Non-Linear Model)     :   0.0643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2116
   Biowin6 (MITI Non-Linear Model):   0.1062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7504
 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):  0.0752 Pa (0.000564 mm Hg)
  Log Koa (Koawin est  ): 8.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E-005 
       Octanol/air (Koa) model:  8.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00144 
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  0.00703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4652 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1077
      Log Koc:  3.032 

 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 = 0.439 (BCF = 2.745)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.21E+005  hours   (1.754E+004 days)
    Half-Life from Model Lake : 4.593E+006  hours   (1.914E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0205          2.22         1000       
   Water     34.3            900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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