ChemSpider 2D Image | 1-Benzyl-4-phenyl-4-piperidinol | C18H21NO

1-Benzyl-4-phenyl-4-piperidinol

  • Molecular FormulaC18H21NO
  • Average mass267.365 Da
  • Monoisotopic mass267.162323 Da
  • ChemSpider ID87853

More details:

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

1-Benzyl-4-phenyl-4-piperidinol [ACD/IUPAC Name]
1-Benzyl-4-phenyl-4-piperidinol [German] [ACD/IUPAC Name]
1-Benzyl-4-phényl-4-pipéridinol [French] [ACD/IUPAC Name]
1-benzyl-4-phenylpiperidin-4-ol
1-Benzyl-4-phenyl-piperidin-4-ol
264-512-8 [EINECS]
4-Phenyl-1-(phenylmethyl)-4-piperidinol
4-Piperidinol, 4-phenyl-1-(phenylmethyl)- [ACD/Index Name]
63843-83-4 [RN]
[63843-83-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01062781 [DBID]
BRN 0235839 [DBID]
CCRIS 4693 [DBID]
NSC116051 [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: 425.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 133.9±22.8 °C
    Index of Refraction: 1.611
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.75
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 25.69
    ACD/KOC (pH 7.4): 265.52
    Polar Surface Area: 23 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 235.4±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    Subcooled liquid VP: 4.4E-007 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):  329.9
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.965E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -9.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4872
   Biowin2 (Non-Linear Model)     :   0.2431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1854  (months      )
   Biowin4 (Primary Survey Model) :   3.0303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0049
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5783
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0661 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8357
      Log Koc:  3.922 

 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 = 1.794 (BCF = 62.26)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+008  hours   (4.442E+006 days)
    Half-Life from Model Lake : 1.163E+009  hours   (4.846E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.000141        2.25         1000       
   Water     9.82            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.44            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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