ChemSpider 2D Image | 4-{1-[3-(Benzyloxy)-4-methoxybenzyl]-4-piperidinyl}-2,6-dimethylmorpholine | C26H36N2O3

4-{1-[3-(Benzyloxy)-4-methoxybenzyl]-4-piperidinyl}-2,6-dimethylmorpholine

  • Molecular FormulaC26H36N2O3
  • Average mass424.576 Da
  • Monoisotopic mass424.272583 Da
  • ChemSpider ID2184556

More details:

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

4-{1-[3-(Benzyloxy)-4-methoxybenzyl]-4-piperidinyl}-2,6-dimethylmorpholin [German] [ACD/IUPAC Name]
4-{1-[3-(Benzyloxy)-4-methoxybenzyl]-4-piperidinyl}-2,6-dimethylmorpholine [ACD/IUPAC Name]
4-{1-[3-(Benzyloxy)-4-méthoxybenzyl]-4-pipéridinyl}-2,6-diméthylmorpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[1-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-4-piperidinyl]-2,6-dimethyl- [ACD/Index Name]
4-[1-(3-Benzyloxy-4-methoxy-benzyl)-piperidin-4-yl]-2,6-dimethyl-morpholine
4-[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine
4-{1-[3-(benzyloxy)-4-methoxybenzyl]piperidin-4-yl}-2,6-dimethylmorpholine
792928-28-0 [RN]

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

EU-0016231 [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: 527.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 139.9±27.3 °C
    Index of Refraction: 1.558
    Molar Refractivity: 124.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.77
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 26.04
    ACD/KOC (pH 7.4): 148.03
    Polar Surface Area: 34 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 386.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  7.76
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -12.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1794
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2175
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6152
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 16.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  1.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.5835 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.621 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.278E+005
      Log Koc:  5.357 

 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 = 2.412 (BCF = 258)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.343E+011  hours   (9.761E+009 days)
    Half-Life from Model Lake : 2.556E+012  hours   (1.065E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       5.7e-007        0.854        1000       
   Water     4.01            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.91            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

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