ChemSpider 2D Image | 1-Phenyl-3-piperidinone | C11H13NO

1-Phenyl-3-piperidinone

  • Molecular FormulaC11H13NO
  • Average mass175.227 Da
  • Monoisotopic mass175.099716 Da
  • ChemSpider ID11341242

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

148494-90-0 [RN]
1-Phenyl-3-piperidinon [German] [ACD/IUPAC Name]
1-Phenyl-3-piperidinone [ACD/IUPAC Name]
1-Phényl-3-pipéridinone [French] [ACD/IUPAC Name]
1-phenylpiperidin-3-one
3-Piperidinone, 1-phenyl- [ACD/Index Name]
[148494-90-0] [RN]
1-Phenyl-piperidin-3-one
1-PHENYLPIPERIDIN-3-ONE|1-PHENYLPIPERIDIN-3-ONE
atoms 13 bonds 14
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 312.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 124.1±15.3 °C
    Index of Refraction: 1.561
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.55
    ACD/KOC (pH 5.5): 147.49
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.64
    ACD/KOC (pH 7.4): 149.13
    Polar Surface Area: 20 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 158.2±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000926  (Modified Grain method)
    Subcooled liquid VP: 0.00293 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):  704.8
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.029E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -4.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5938
   Biowin2 (Non-Linear Model)     :   0.4118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3437
   Biowin6 (MITI Non-Linear Model):   0.2704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3697
 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):  0.391 Pa (0.00293 mm Hg)
  Log Koa (Koawin est  ): 6.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-006 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000277 
       Mackay model           :  0.000614 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.0955 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.98
      Log Koc:  1.732 

 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 = 1.027 (BCF = 10.65)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1153  hours   (48.04 days)
    Half-Life from Model Lake : 1.269E+004  hours   (528.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0861          1.52         1000       
   Water     26.9            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 863 hr

    Click to predict properties on the Chemicalize site


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