ChemSpider 2D Image | N-Benzyl-N-ethyl-1-(3-methoxybenzyl)-4-piperidinamine | C22H30N2O

N-Benzyl-N-ethyl-1-(3-methoxybenzyl)-4-piperidinamine

  • Molecular FormulaC22H30N2O
  • Average mass338.486 Da
  • Monoisotopic mass338.235809 Da
  • ChemSpider ID706537

More details:

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

4-Piperidinamine, N-ethyl-1-[(3-methoxyphenyl)methyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-ethyl-1-(3-methoxybenzyl)-4-piperidinamin [German] [ACD/IUPAC Name]
N-Benzyl-N-ethyl-1-(3-methoxybenzyl)-4-piperidinamine [ACD/IUPAC Name]
N-Benzyl-N-éthyl-1-(3-méthoxybenzyl)-4-pipéridinamine [French] [ACD/IUPAC Name]
497245-24-6 [RN]
Benzyl-ethyl-[1-(3-methoxy-benzyl)-piperidin-4-yl]-amine
N-benzyl-N-ethyl-1-(3-methoxybenzyl)piperidin-4-amine
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-4-amine

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

EU-0015213 [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: 445.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 121.8±25.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 105.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.48
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 35.98
    ACD/KOC (pH 7.4): 190.22
    Polar Surface Area: 16 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 46.1±5.0 dyne/cm
    Molar Volume: 313.9±5.0 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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  10.22
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -9.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4359
   Biowin2 (Non-Linear Model)     :   0.1001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9054  (months      )
   Biowin4 (Primary Survey Model) :   2.8654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1652
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3647
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 13.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.8247 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.647 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+005
      Log Koc:  5.764 

 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 = 2.780 (BCF = 602.8)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+008  hours   (4.695E+006 days)
    Half-Life from Model Lake : 1.229E+009  hours   (5.122E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       6.77e-005       0.955        1000       
   Water     7.64            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.9             1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement