ChemSpider 2D Image | 1-Benzyl-3-ethyl-4-piperidinone | C14H19NO

1-Benzyl-3-ethyl-4-piperidinone

  • Molecular FormulaC14H19NO
  • Average mass217.307 Da
  • Monoisotopic mass217.146667 Da
  • ChemSpider ID4991398

More details:






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

1-Benzyl-3-ethyl-4-piperidinon [German] [ACD/IUPAC Name]
1-Benzyl-3-ethyl-4-piperidinone [ACD/IUPAC Name]
1-Benzyl-3-éthyl-4-pipéridinone [French] [ACD/IUPAC Name]
1-Benzyl-3-ethyl-piperidin-4-one
4-Piperidinone, 3-ethyl-1-(phenylmethyl)- [ACD/Index Name]
[40748-71-8]
1-Benzyl-3-ethyl-4-oxopiperidine
1-benzyl-3-ethylpiperidin-4-one
40748-71-8 [RN]
MFCD07394314

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

ASN 11721858 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 330.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 143.9±11.9 °C
Index of Refraction: 1.534
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.09
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 14.98
ACD/KOC (pH 7.4): 214.97
Polar Surface Area: 20 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 209.9±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00039 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):  7583
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2962.7 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]:  2.594E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -7.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5737
   Biowin2 (Non-Linear Model)     :   0.2781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.0954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2711
 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):  0.052 Pa (0.00039 mm Hg)
  Log Koa (Koawin est  ): 9.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E-005 
       Octanol/air (Koa) model:  0.000274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00208 
       Mackay model           :  0.00459 
       Octanol/air (Koa) model:  0.0214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.1564 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.146 

 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 = 0.814 (BCF = 6.517)
       log Kow used: 1.97 (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:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0165          1.67         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0927          8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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