ChemSpider 2D Image | 4-Benzyl-1-[4-(benzyloxy)benzyl]piperidine | C26H29NO

4-Benzyl-1-[4-(benzyloxy)benzyl]piperidine

  • Molecular FormulaC26H29NO
  • Average mass371.515 Da
  • Monoisotopic mass371.224915 Da
  • ChemSpider ID2122131

More details:

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

4-Benzyl-1-[4-(benzyloxy)benzyl]piperidin [German] [ACD/IUPAC Name]
4-Benzyl-1-[4-(benzyloxy)benzyl]piperidine [ACD/IUPAC Name]
4-Benzyl-1-[4-(benzyloxy)benzyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[[4-(phenylmethoxy)phenyl]methyl]-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-1-(4-benzyloxy-benzyl)-piperidine
4-BENZYL-1-{[4-(BENZYLOXY)PHENYL]METHYL}PIPERIDINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 145.7±26.9 °C
Index of Refraction: 1.601
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 20.73
ACD/KOC (pH 5.5): 42.55
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 323.63
ACD/KOC (pH 7.4): 664.19
Polar Surface Area: 12 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 338.8±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-009  (Modified Grain method)
    Subcooled liquid VP: 9.6E-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):  0.0471
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -7.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8082
   Biowin2 (Non-Linear Model)     :   0.8737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0344  (months      )
   Biowin4 (Primary Survey Model) :   3.0421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2434
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5375
 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):  1.28E-005 Pa (9.6E-008 mm Hg)
  Log Koa (Koawin est  ): 14.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  40.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.2255 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.357E+006
      Log Koc:  6.971 

 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 = 4.781 (BCF = 6.035e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.234E+005  hours   (3.014E+004 days)
    Half-Life from Model Lake : 7.892E+006  hours   (3.288E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0121          1.77         1000       
   Water     1.48            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63.9            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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