ChemSpider 2D Image | 4-(2-Hydroxy-2,2-diphenylethyl)-1,2,5-trimethyl-4-piperidinol | C22H29NO2

4-(2-Hydroxy-2,2-diphenylethyl)-1,2,5-trimethyl-4-piperidinol

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID479326

More details:

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

4-(2-Hydroxy-2,2-diphenylethyl)-1,2,5-trimethyl-4-piperidinol [German] [ACD/IUPAC Name]
4-(2-Hydroxy-2,2-diphenylethyl)-1,2,5-trimethyl-4-piperidinol [ACD/IUPAC Name]
4-(2-Hydroxy-2,2-diphényléthyl)-1,2,5-triméthyl-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidineethanol, 4-hydroxy-1,2,5-trimethyl-α,α-diphenyl- [ACD/Index Name]
Piperidin-4-ol, 4-(2-hydroxy-2,2-diphenylethyl)-1,2,5-trimethyl-
26363-82-6 [RN]
4-(2-hydroxy-2,2-diphenylethyl)-1,2,5-trimethylpiperidin-4-ol

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

A1292/0058803 [DBID]
TimTec1_002459 [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: 499.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 246.3±24.6 °C
Index of Refraction: 1.563
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.24
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 9.36
ACD/KOC (pH 7.4): 69.71
Polar Surface Area: 44 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 312.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-011  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  34.98
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.16 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 :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2690
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8139  (months      )
   Biowin4 (Primary Survey Model) :   2.7728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0502
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7990
 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):  3.09E-007 Pa (2.32E-009 mm Hg)
  Log Koa (Koawin est  ): 14.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7 
       Octanol/air (Koa) model:  45.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2666 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3258
      Log Koc:  3.513 

 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 = 2.293 (BCF = 196.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+009  hours   (4.407E+007 days)
    Half-Life from Model Lake : 1.154E+010  hours   (4.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00219         1.88         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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