ChemSpider 2D Image | 4-Benzyl-1-[4-(2-chlorophenyl)-3-butyn-1-yl]piperidine | C22H24ClN

4-Benzyl-1-[4-(2-chlorophenyl)-3-butyn-1-yl]piperidine

  • Molecular FormulaC22H24ClN
  • Average mass337.886 Da
  • Monoisotopic mass337.159729 Da
  • ChemSpider ID8863704

More details:

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

4-Benzyl-1-[4-(2-chlorophenyl)-3-butyn-1-yl]piperidine [ACD/IUPAC Name]
4-Benzyl-1-[4-(2-chlorophényl)-3-butyn-1-yl]pipéridine [French] [ACD/IUPAC Name]
4-benzyl-1-[4-(2-chlorophenyl)but-3-yn-1-yl]piperidine
4-Benzyl-1-[4-(2-chlorphenyl)-3-butin-1-yl]piperidin [German] [ACD/IUPAC Name]
Piperidine, 1-[4-(2-chlorophenyl)-3-butyn-1-yl]-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-1-[4-(2-chloro-phenyl)-but-3-ynyl]-piperidine
CHEMBL79963

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

Density: 1.1±0.1 g/cm3
Boiling Point: 471.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.2±24.6 °C
Index of Refraction: 1.608
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 42.26
ACD/KOC (pH 5.5): 80.01
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 1521.77
ACD/KOC (pH 7.4): 2880.95
Polar Surface Area: 3 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 296.1±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.1609
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.925E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -5.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3818
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9382  (months      )
   Biowin4 (Primary Survey Model) :   2.8433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1633
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7921
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3485 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.39E+006
      Log Koc:  6.530 

 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 = 4.409 (BCF = 2.565e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.521E+004  hours   (1050 days)
    Half-Life from Model Lake : 2.751E+005  hours   (1.146E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.0168          1.84         1000       
   Water     1.77            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  65              1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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