ChemSpider 2D Image | N-Benzyl-N-methyl-1-(4-methylbenzyl)-4-piperidinamine | C21H28N2

N-Benzyl-N-methyl-1-(4-methylbenzyl)-4-piperidinamine

  • Molecular FormulaC21H28N2
  • Average mass308.460 Da
  • Monoisotopic mass308.225250 Da
  • ChemSpider ID1117989

More details:

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

4-Piperidinamine, N-methyl-1-[(4-methylphenyl)methyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-methyl-1-(4-methylbenzyl)-4-piperidinamin [German] [ACD/IUPAC Name]
N-Benzyl-N-methyl-1-(4-methylbenzyl)-4-piperidinamine [ACD/IUPAC Name]
N-Benzyl-N-méthyl-1-(4-méthylbenzyl)-4-pipéridinamine [French] [ACD/IUPAC Name]
530138-87-5 [RN]
Benzyl-methyl-[1-(4-methyl-benzyl)-piperidin-4-yl]-amine
N-benzyl-N-methyl-1-(4-methylbenzyl)piperidin-4-amine
N-benzyl-N-methyl-1-[(4-methylphenyl)methyl]piperidin-4-amine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 414.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 183.5±16.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 98.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.72
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 40.81
    ACD/KOC (pH 7.4): 192.29
    Polar Surface Area: 6 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 45.5±5.0 dyne/cm
    Molar Volume: 291.6±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-007  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  16.17
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.434E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3729
   Biowin2 (Non-Linear Model)     :   0.0310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9551  (months      )
   Biowin4 (Primary Survey Model) :   2.7630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2794
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8609
 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):  0.000833 Pa (6.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0036 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3097 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.844E+005
      Log Koc:  5.835 

 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 = 2.761 (BCF = 577)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.674E+006  hours   (3.197E+005 days)
    Half-Life from Model Lake : 8.372E+007  hours   (3.488E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000669        1.2          1000       
   Water     7.79            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.51            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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