ChemSpider 2D Image | 1-(4-Benzyl-1-piperidinyl)-2-(2-methoxyphenyl)ethanone | C21H25NO2

1-(4-Benzyl-1-piperidinyl)-2-(2-methoxyphenyl)ethanone

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID628857

More details:

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

1-(4-Benzyl-1-piperidinyl)-2-(2-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Benzyl-1-piperidinyl)-2-(2-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(4-Benzyl-1-pipéridinyl)-2-(2-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
1-(4-BENZYLPIPERIDIN-1-YL)-2-(2-METHOXYPHENYL)ETHAN-1-ONE
1-(4-benzylpiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
Ethanone, 2-(2-methoxyphenyl)-1-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
1-(4-Benzyl-piperidin-1-yl)-2-(2-methoxy-phenyl)-ethanone
2-(2-methoxyphenyl)-1-[4-benzylpiperidyl]ethan-1-one
4-benzyl-1-[(2-methoxyphenyl)acetyl]piperidine
MFCD01196668
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00121861 [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: 493.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.2±24.0 °C
Index of Refraction: 1.573
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1263.69
ACD/KOC (pH 5.5): 5777.67
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1263.69
ACD/KOC (pH 7.4): 5777.67
Polar Surface Area: 30 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 291.8±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    Subcooled liquid VP: 5.85E-007 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):  0.7253
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -8.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1731
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2444  (months      )
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1261
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9582
 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):  7.8E-005 Pa (5.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5792 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.489E+005
      Log Koc:  5.173 

 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 = 2.988 (BCF = 973.4)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.695E+007  hours   (1.539E+006 days)
    Half-Life from Model Lake :  4.03E+008  hours   (1.679E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.000328        3.97         1000       
   Water     6.91            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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