ChemSpider 2D Image | 3-[1-(3-Cyclohexyl-3-hydroxypropyl)-3,4-dimethyl-4-piperidinyl]phenol | C22H35NO2

3-[1-(3-Cyclohexyl-3-hydroxypropyl)-3,4-dimethyl-4-piperidinyl]phenol

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID114540

More details:






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

1-(3-Hydroxy-3-cyclohexylpropyl)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidine
1-Piperidinepropanol, α-cyclohexyl-4-(3-hydroxyphenyl)-3,4-dimethyl- [ACD/Index Name]
3-[1-(3-Cyclohexyl-3-hydroxypropyl)-3,4-dimethyl-4-piperidinyl]phenol [ACD/IUPAC Name]
3-[1-(3-Cyclohexyl-3-hydroxypropyl)-3,4-dimethyl-4-piperidinyl]phenol [German] [ACD/IUPAC Name]
3-[1-(3-Cyclohexyl-3-hydroxypropyl)-3,4-diméthyl-4-pipéridinyl]phénol [French] [ACD/IUPAC Name]
120938-72-9 [RN]

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

LY 243670 [DBID]
LY 255265 [DBID]
LY 255582 [DBID]
LY 255609 [DBID]
LY 255610 [DBID]
LY-243670 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 502.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 242.7±28.8 °C
Index of Refraction: 1.538
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.69
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 10.70
ACD/KOC (pH 7.4): 51.20
Polar Surface Area: 44 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 330.6±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-011  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  3.977
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-014  atm-m3/mole
   Group Method:   4.35E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.477E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -11.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4684
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1850  (months      )
   Biowin4 (Primary Survey Model) :   3.0769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1569
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8955
 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):  6.11E-007 Pa (4.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91 
       Octanol/air (Koa) model:  2.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.8000 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.274E+005
      Log Koc:  5.105 

 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 = 2.985 (BCF = 965.1)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.502E+011  hours   (1.042E+010 days)
    Half-Life from Model Lake : 2.729E+012  hours   (1.137E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       3.24e-006       1.29         1000       
   Water     3.54            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  38.6            1.3e+004     0          
     Persistence Time: 4.54e+003 hr




                    

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