ChemSpider 2D Image | 1-Benzyl-N-(4-chlorobenzyl)-4-piperidinamine | C19H23ClN2

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

  • Molecular FormulaC19H23ClN2
  • Average mass314.852 Da
  • Monoisotopic mass314.154968 Da
  • ChemSpider ID685931

More details:

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

1-Benzyl-N-(4-chlorbenzyl)-4-piperidinamin [German] [ACD/IUPAC Name]
1-Benzyl-N-(4-chlorobenzyl)-4-piperidinamine [ACD/IUPAC Name]
1-Benzyl-N-(4-chlorobenzyl)-4-pipéridinamine [French] [ACD/IUPAC Name]
4-Piperidinamine, N-[(4-chlorophenyl)methyl]-1-(phenylmethyl)- [ACD/Index Name]
(1-benzyl-4-piperidyl)-(4-chlorobenzyl)amine
1063960-47-3 [RN]
1-benzyl-N-[(4-chlorophenyl)methyl]piperidin-4-amine
416866-39-2 [RN]
MFCD01653728

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 211.8±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 17.50
ACD/KOC (pH 7.4): 82.79
Polar Surface Area: 15 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 271.7±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-007  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  18.56
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.000E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -8.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4919
   Biowin2 (Non-Linear Model)     :   0.0578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0884  (months      )
   Biowin4 (Primary Survey Model) :   2.9883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2160
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5597
 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):  0.000599 Pa (4.49E-006 mm Hg)
  Log Koa (Koawin est  ): 13.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00501 
       Octanol/air (Koa) model:  3.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3784 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.51E+005
      Log Koc:  5.741 

 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 = 2.673 (BCF = 471.4)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+007  hours   (1.053E+006 days)
    Half-Life from Model Lake : 2.758E+008  hours   (1.149E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000223        1.26         1000       
   Water     7.95            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  5.93            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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