ChemSpider 2D Image | 1-[4-(4-Chlorophenyl)-1-(4,4-diphenylbutyl)-4-piperidinyl]methanamine | C28H33ClN2

1-[4-(4-Chlorophenyl)-1-(4,4-diphenylbutyl)-4-piperidinyl]methanamine

  • Molecular FormulaC28H33ClN2
  • Average mass433.028 Da
  • Monoisotopic mass432.233215 Da
  • ChemSpider ID17285834

More details:

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

1-[4-(4-Chlorophenyl)-1-(4,4-diphenylbutyl)-4-piperidinyl]methanamine [ACD/IUPAC Name]
1-[4-(4-Chlorophényl)-1-(4,4-diphénylbutyl)-4-pipéridinyl]méthanamine [French] [ACD/IUPAC Name]
1-[4-(4-Chlorphenyl)-1-(4,4-diphenylbutyl)-4-piperidinyl]methanamin [German] [ACD/IUPAC Name]
4-Piperidinemethanamine, 4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 576.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.3±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 2.96
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 5.32
ACD/KOC (pH 7.4): 11.68
Polar Surface Area: 29 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 392.0±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-011  (Modified Grain method)
    Subcooled liquid VP: 6.03E-009 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):  0.03419
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.283E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -9.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5623  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6007  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1720
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1551
 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):  8.04E-007 Pa (6.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73 
       Octanol/air (Koa) model:  7.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6719 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.616E+008
      Log Koc:  8.208 

 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 = 4.488 (BCF = 3.077e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+008  hours   (1.082E+007 days)
    Half-Life from Model Lake : 2.834E+009  hours   (1.181E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.000852        1.73         1000       
   Water     0.739           4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

Click to predict properties on the Chemicalize site


Advertisement