ChemSpider 2D Image | {4-[(4-Benzyl-1-piperidinyl)methyl]phenyl}(1-piperidinyl)methanone | C25H32N2O

{4-[(4-Benzyl-1-piperidinyl)methyl]phenyl}(1-piperidinyl)methanone

  • Molecular FormulaC25H32N2O
  • Average mass376.534 Da
  • Monoisotopic mass376.251465 Da
  • ChemSpider ID1134685

More details:

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

{4-[(4-Benzyl-1-piperidinyl)methyl]phenyl}(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
{4-[(4-Benzyl-1-piperidinyl)methyl]phenyl}(1-piperidinyl)methanone [ACD/IUPAC Name]
{4-[(4-Benzyl-1-pipéridinyl)méthyl]phényl}(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[[4-(phenylmethyl)-1-piperidinyl]methyl]phenyl]-1-piperidinyl- [ACD/Index Name]
[4-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-piperidin-1-yl-methanone
{4-[(4-benzylpiperidin-1-yl)methyl]phenyl}(piperidin-1-yl)methanone
4-benzyl-1-[4-(1-piperidinylcarbonyl)benzyl]piperidine
4-BENZYL-1-{[4-(PIPERIDINE-1-CARBONYL)PHENYL]METHYL}PIPERIDINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 217.6±17.7 °C
Index of Refraction: 1.593
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 6.40
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 44.51
ACD/KOC (pH 7.4): 229.13
Polar Surface Area: 24 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 339.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-008 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):  0.1201
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.993E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -10.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7559
   Biowin2 (Non-Linear Model)     :   0.6239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0052  (months      )
   Biowin4 (Primary Survey Model) :   3.1583  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2137
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6171
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  1.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.5605 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.341E+006
      Log Koc:  6.127 

 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 = 3.403 (BCF = 2531)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+009  hours   (7.108E+007 days)
    Half-Life from Model Lake : 1.861E+010  hours   (7.754E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000128        1.81         1000       
   Water     4.78            1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

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