ChemSpider 2D Image | 4-Phenyl-1-(4-phenylbutyl)piperidine | C21H27N

4-Phenyl-1-(4-phenylbutyl)piperidine

  • Molecular FormulaC21H27N
  • Average mass293.446 Da
  • Monoisotopic mass293.214355 Da
  • ChemSpider ID2299855

More details:

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

136534-70-8 [RN]
4-Phenyl-1-(4-phenylbutyl)piperidin [German] [ACD/IUPAC Name]
4-Phenyl-1-(4-phenylbutyl)piperidine [ACD/IUPAC Name]
4-Phényl-1-(4-phénylbutyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-phenyl-1-(4-phenylbutyl)- [ACD/Index Name]
4-PHENYL-1-(4-PHENYL- BUTYL)PIPERIDINE
4-phenyl-1-(4-phenylbutyl) piperidine
4-Phenyl-1-(4-phenyl-butyl)-piperidine
4-Ppbp
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL325238/

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

NCGC00024688-01 [DBID]
Tocris-0620 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 189.5±25.3 °C
Index of Refraction: 1.556
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 5.18
ACD/KOC (pH 5.5): 15.25
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 39.89
ACD/KOC (pH 7.4): 117.32
Polar Surface Area: 3 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 293.0±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1.17E-005 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):  0.6724
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-007  atm-m3/mole
   Group Method:   3.08E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7681
   Biowin2 (Non-Linear Model)     :   0.7976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1902  (months      )
   Biowin4 (Primary Survey Model) :   3.0091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0018
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3619
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.576 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2591 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.135E+006
      Log Koc:  6.055 

 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 = 4.085 (BCF = 1.218e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.257E+004  hours   (1357 days)
    Half-Life from Model Lake : 3.554E+005  hours   (1.481E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.019           2.19         1000       
   Water     2.34            1.44e+003    1000       
   Soil      37.6            2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 4.32e+003 hr

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