ChemSpider 2D Image | 1-Azepanyl[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]methanone | C22H34N2O4

1-Azepanyl[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]methanone

  • Molecular FormulaC22H34N2O4
  • Average mass390.516 Da
  • Monoisotopic mass390.251862 Da
  • ChemSpider ID3558155

More details:

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

1-Azepanyl[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]methanon [German] [ACD/IUPAC Name]
1-Azepanyl[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]methanone [ACD/IUPAC Name]
1-Azépanyl[1-(3,4,5-triméthoxybenzyl)-3-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (hexahydro-1H-azepin-1-yl)[1-[(3,4,5-trimethoxyphenyl)methyl]-3-piperidinyl]- [ACD/Index Name]
524059-82-3 [RN]
azepan-1-yl[1-(3,4,5-trimethoxybenzyl)piperidin-3-yl]methanone
Azepan-1-yl-[1-(3,4,5-trimethoxy-benzyl)-piperidin-3-yl]-methanone
azepan-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone

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

EU-0049553 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 528.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.3±30.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.35
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 21.32
    ACD/KOC (pH 7.4): 215.99
    Polar Surface Area: 51 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 350.4±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-010  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  8.22
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.219E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -13.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9622
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8528  (months      )
   Biowin4 (Primary Survey Model) :   3.4331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3495
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8702
 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):  6.08E-006 Pa (4.56E-008 mm Hg)
  Log Koa (Koawin est  ): 16.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.9025 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.398 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.465E+005
      Log Koc:  5.166 

 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 = 1.671 (BCF = 46.89)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+012  hours   (7.64E+010 days)
    Half-Life from Model Lake :     2E+013  hours   (8.335E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       8.81e-008       0.713        1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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