ChemSpider 2D Image | 1-(4-Cyclohexylphenoxy)-3-(2,6-dimethyl-1-piperidinyl)-2-propanol  | C22H35NO2

1-(4-Cyclohexylphenoxy)-3-(2,6-dimethyl-1-piperidinyl)-2-propanol

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID504997

More details:






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

1-(4-Cyclohexylphenoxy)-3-(2,6-dimethyl-1-piperidinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(4-Cyclohexylphénoxy)-3-(2,6-diméthyl-1-pipéridinyl)-2-propanol [French] [ACD/IUPAC Name]
1-(4-Cyclohexylphenoxy)-3-(2,6-dimethyl-1-piperidinyl)-2-propanol [ACD/IUPAC Name]
1-(4-Cyclohexyl-phenoxy)-3-(2,6-dimethyl-piperidin-1-yl)-propan-2-ol
1-Piperidineethanol, α-[(4-cyclohexylphenoxy)methyl]-2,6-dimethyl- [ACD/Index Name]

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

EU-0006367 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 493.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 252.4±27.3 °C
Index of Refraction: 1.523
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 18.48
ACD/KOC (pH 5.5): 37.90
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 145.23
ACD/KOC (pH 7.4): 297.83
Polar Surface Area: 33 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 339.1±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 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):  0.8467
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.867E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -8.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.4557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2078  (months      )
   Biowin4 (Primary Survey Model) :   3.1993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2105
   Biowin6 (MITI Non-Linear Model):   0.0580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5453
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  88.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.9391 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.457E+004
      Log Koc:  4.539 

 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 = 3.067 (BCF = 1168)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.933E+007  hours   (1.222E+006 days)
    Half-Life from Model Lake :   3.2E+008  hours   (1.333E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.00542         1.43         1000       
   Water     3.4             1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 4.27e+003 hr




                    

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