ChemSpider 2D Image | 1-{1-[4-(Benzyloxy)-3-methoxybenzyl]-4-piperidinyl}azepane | C26H36N2O2

1-{1-[4-(Benzyloxy)-3-methoxybenzyl]-4-piperidinyl}azepane

  • Molecular FormulaC26H36N2O2
  • Average mass408.576 Da
  • Monoisotopic mass408.277679 Da
  • ChemSpider ID1103565

More details:

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

1-{1-[4-(Benzyloxy)-3-methoxybenzyl]-4-piperidinyl}azepan [German] [ACD/IUPAC Name]
1-{1-[4-(Benzyloxy)-3-methoxybenzyl]-4-piperidinyl}azepane [ACD/IUPAC Name]
1-{1-[4-(Benzyloxy)-3-méthoxybenzyl]-4-pipéridinyl}azépane [French] [ACD/IUPAC Name]
1H-Azepine, hexahydro-1-[1-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]-4-piperidinyl]- [ACD/Index Name]
1-(1-{[4-(BENZYLOXY)-3-METHOXYPHENYL]METHYL}PIPERIDIN-4-YL)AZEPANE
1-[1-(4-Benzyloxy-3-methoxy-benzyl)-piperidin-4-yl]-azepane
1-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]azepane
1-{1-[4-(benzyloxy)-3-methoxybenzyl]piperidin-4-yl}azepane
431940-34-0 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 521.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 138.9±27.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 122.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.06
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 14.25
    ACD/KOC (pH 7.4): 58.78
    Polar Surface Area: 25 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 373.4±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  0.618
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.575E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -10.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5344
   Biowin2 (Non-Linear Model)     :   0.2802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6924  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8414  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1181
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7578
 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):  3.87E-006 Pa (2.9E-008 mm Hg)
  Log Koa (Koawin est  ): 16.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  2.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.7895 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.823 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.943E+006
      Log Koc:  6.469 

 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 = 3.492 (BCF = 3108)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+009  hours   (8.458E+007 days)
    Half-Life from Model Lake : 2.215E+010  hours   (9.227E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       3.19e-005       0.927        1000       
   Water     2.09            4.32e+003    1000       
   Soil      72.3            8.64e+003    1000       
   Sediment  25.6            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement