ChemSpider 2D Image | 4-Phenyl-1-(1-phenylcyclohexyl)-4-piperidinol | C23H29NO

4-Phenyl-1-(1-phenylcyclohexyl)-4-piperidinol

  • Molecular FormulaC23H29NO
  • Average mass335.483 Da
  • Monoisotopic mass335.224915 Da
  • ChemSpider ID116407

More details:

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

4-Phenyl-1-(1-phenylcyclohexyl)-4-piperidinol [ACD/IUPAC Name]
4-Phenyl-1-(1-phenylcyclohexyl)-4-piperidinol [German] [ACD/IUPAC Name]
4-Phényl-1-(1-phénylcyclohexyl)-4-pipéridinol [French] [ACD/IUPAC Name]
4-Phenyl-1-(1-phenylcyclohexyl)piperidin-4-ol
4-Piperidinol, 4-phenyl-1-(1-phenylcyclohexyl)- [ACD/Index Name]
1-(1-PHENYLCYCLOHEXYL)-4-PHENYL-4-PIPERIDIN-1-YL
1-(1-phenylcyclohexyl)-4-phenyl-4-piperidinol
4-Phenyl-1-(1-phenyl-cyclohexyl)-piperidin-4-ol
77179-39-6 [RN]
81603-62-5 [RN]

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

BRN 5295515 [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: 494.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 101.1±22.8 °C
Index of Refraction: 1.600
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 35.02
ACD/KOC (pH 5.5): 152.93
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 965.35
ACD/KOC (pH 7.4): 4215.27
Polar Surface Area: 23 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 299.8±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  3.974
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.159 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 :   1.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.366E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -9.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2709
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8228  (months      )
   Biowin4 (Primary Survey Model) :   2.7786  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0242
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5053
 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):  1.21E-006 Pa (9.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  38.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8958 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.439E+004
      Log Koc:  4.536 

 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 = 3.166 (BCF = 1467)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.579E+007  hours   (2.741E+006 days)
    Half-Life from Model Lake : 7.177E+008  hours   (2.99E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00646         2.29         1000       
   Water     6.45            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement