ChemSpider 2D Image | 1'-(4-Ethoxybenzyl)-3-methyl-1,4'-bipiperidine | C20H32N2O

1'-(4-Ethoxybenzyl)-3-methyl-1,4'-bipiperidine

  • Molecular FormulaC20H32N2O
  • Average mass316.481 Da
  • Monoisotopic mass316.251465 Da
  • ChemSpider ID2185086

More details:

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

1'-(4-Ethoxybenzyl)-3-methyl-1,4'-bipiperidin [German] [ACD/IUPAC Name]
1'-(4-Ethoxybenzyl)-3-methyl-1,4'-bipiperidine [ACD/IUPAC Name]
1'-(4-Éthoxybenzyl)-3-méthyl-1,4'-bipipéridine [French] [ACD/IUPAC Name]
1,4'-Bipiperidine, 1'-[(4-ethoxyphenyl)methyl]-3-methyl- [ACD/Index Name]
1'-(4-Ethoxy-benzyl)-3-methyl-[1,4']bipiperidinyl
1-(4-ethoxybenzyl)-3'-methyl-4,1'-bipiperidine
1-[(4-ethoxyphenyl)methyl]-4-(3-methylpiperidin-1-yl)piperidine
1-[(4-ethoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]piperidine
431932-84-2 [RN]
AC1MEZC9
More...

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

EU-0048600 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 412.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 112.5±24.5 °C
    Index of Refraction: 1.540
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 2.48
    ACD/KOC (pH 7.4): 15.15
    Polar Surface Area: 16 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 307.5±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-007  (Modified Grain method)
    Subcooled liquid VP: 9.06E-006 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):  12.03
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3183
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9320  (months      )
   Biowin4 (Primary Survey Model) :   2.8922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0063
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5390
 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):  0.00121 Pa (9.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0823 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.8447 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.631E+005
      Log Koc:  5.212 

 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 = 2.835 (BCF = 683.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.43E+006  hours   (2.679E+005 days)
    Half-Life from Model Lake : 7.014E+007  hours   (2.923E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000755        1.02         1000       
   Water     7.58            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  9.22            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement