ChemSpider 2D Image | N-Benzyl-1-(2-chlorobenzyl)-N-methyl-4-piperidinamine | C20H25ClN2

N-Benzyl-1-(2-chlorobenzyl)-N-methyl-4-piperidinamine

  • Molecular FormulaC20H25ClN2
  • Average mass328.879 Da
  • Monoisotopic mass328.170624 Da
  • ChemSpider ID659657

More details:

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

4-Piperidinamine, 1-[(2-chlorophenyl)methyl]-N-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-(2-chlorbenzyl)-N-methyl-4-piperidinamin [German] [ACD/IUPAC Name]
N-Benzyl-1-(2-chlorobenzyl)-N-methyl-4-piperidinamine [ACD/IUPAC Name]
N-Benzyl-1-(2-chlorobenzyl)-N-méthyl-4-pipéridinamine [French] [ACD/IUPAC Name]
Benzyl-[1-(2-chloro-benzyl)-piperidin-4-yl]-methyl-amine
N-benzyl-1-(2-chlorobenzyl)-N-methylpiperidin-4-amine
N-BENZYL-1-[(2-CHLOROPHENYL)METHYL]-N-METHYLPIPERIDIN-4-AMINE

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

EU-0081993 [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: 422.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.5±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 5.98
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 176.72
ACD/KOC (pH 7.4): 714.20
Polar Surface Area: 6 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 286.8±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-007  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  10.12
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.868E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -8.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1261
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7782  (months      )
   Biowin4 (Primary Survey Model) :   2.6368  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3755
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8914
 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):  0.00056 Pa (4.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  2.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6432 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.986E+005
      Log Koc:  5.844 

 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 = 2.836 (BCF = 685.5)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+007  hours   (4.905E+005 days)
    Half-Life from Model Lake : 1.284E+008  hours   (5.351E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000477        1.23         1000       
   Water     7.53            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.15            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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