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

(3-Methyl-1-piperidinyl)[1-(2,3,4-trimethoxybenzyl)-4-piperidinyl]methanone

  • Molecular FormulaC22H34N2O4
  • Average mass390.516 Da
  • Monoisotopic mass390.251862 Da
  • ChemSpider ID2412155

More details:

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

(3-Methyl-1-piperidinyl)[1-(2,3,4-trimethoxybenzyl)-4-piperidinyl]methanon [German] [ACD/IUPAC Name]
(3-Methyl-1-piperidinyl)[1-(2,3,4-trimethoxybenzyl)-4-piperidinyl]methanone [ACD/IUPAC Name]
(3-Méthyl-1-pipéridinyl)[1-(2,3,4-triméthoxybenzyl)-4-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (3-methyl-1-piperidinyl)[1-[(2,3,4-trimethoxyphenyl)methyl]-4-piperidinyl]- [ACD/Index Name]
(3-methylpiperidin-1-yl)[1-(2,3,4-trimethoxybenzyl)piperidin-4-yl]methanone
(3-Methyl-piperidin-1-yl)-[1-(2,3,4-trimethoxy-benzyl)-piperidin-4-yl]-methanone
(3-methylpiperidin-1-yl)-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
755004-58-1 [RN]

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

BAS 11101229 [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: 513.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.2±30.1 °C
    Index of Refraction: 1.535
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.90
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 27.96
    ACD/KOC (pH 7.4): 295.25
    Polar Surface Area: 51 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 352.6±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-010  (Modified Grain method)
    Subcooled liquid VP: 5.89E-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):  9.499
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.001 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]:  3.814E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -13.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.598
      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)    :   0.3229
   Biowin6 (MITI Non-Linear Model):   0.0518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6703
 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):  7.85E-006 Pa (5.89E-008 mm Hg)
  Log Koa (Koawin est  ): 16.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.382 
       Octanol/air (Koa) model:  9.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.0539 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.647 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.314E+005
      Log Koc:  5.118 

 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 = 1.614 (BCF = 41.16)
       log Kow used: 3.01 (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:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       6.89e-008       0.755        1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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