ChemSpider 2D Image | 1-(4-Cyclohexylphenoxy)-3-(3-methyl-1-piperidinyl)-2-propanol | C21H33NO2

1-(4-Cyclohexylphenoxy)-3-(3-methyl-1-piperidinyl)-2-propanol

  • Molecular FormulaC21H33NO2
  • Average mass331.492 Da
  • Monoisotopic mass331.251129 Da
  • ChemSpider ID2646223

More details:

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

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 488.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 249.0±27.3 °C
Index of Refraction: 1.532
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 11.49
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 68.81
ACD/KOC (pH 7.4): 247.27
Polar Surface Area: 33 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 319.1±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  2.336
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-011  atm-m3/mole
   Group Method:   1.69E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -8.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7298
   Biowin2 (Non-Linear Model)     :   0.5054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2388  (months      )
   Biowin4 (Primary Survey Model) :   3.2195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2591
   Biowin6 (MITI Non-Linear Model):   0.1154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6252
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 14.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  44.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.2785 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048E+004
      Log Koc:  4.311 

 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 = 2.746 (BCF = 557)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.308E+007  hours   (2.628E+006 days)
    Half-Life from Model Lake : 6.881E+008  hours   (2.867E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.0022          1.63         1000       
   Water     4.95            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  29.7            1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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