ChemSpider 2D Image | 1-[2-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-3-piperidinol | C20H33NO2

1-[2-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-3-piperidinol

  • Molecular FormulaC20H33NO2
  • Average mass319.482 Da
  • Monoisotopic mass319.251129 Da
  • ChemSpider ID2122464

More details:

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

1-[2-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-3-piperidinol [German] [ACD/IUPAC Name]
1-[2-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-3-piperidinol [ACD/IUPAC Name]
1-[2-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzyl]-3-pipéridinol [French] [ACD/IUPAC Name]
3-Piperidinol, 1-[[3,5-bis(1,1-dimethylethyl)-2-hydroxyphenyl]methyl]- [ACD/Index Name]
1-(3,5-di-tert-butyl-2-hydroxybenzyl)-3-piperidinol
1-(3,5-ditert-butyl-2-hydroxy-benzyl)piperidin-3-ol
1-[(3,5-DITERT-BUTYL-2-HYDROXYPHENYL)METHYL]PIPERIDIN-3-OL

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

MLS000106575 [DBID]
SMR000103542 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 398.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 157.5±26.5 °C
Index of Refraction: 1.543
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.62
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 25.55
ACD/KOC (pH 7.4): 142.28
Polar Surface Area: 44 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 304.6±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  23.51
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1136.6 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 :   7.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.557E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -11.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2969
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0304  (months      )
   Biowin4 (Primary Survey Model) :   2.9610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0920
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8100
 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):  6.79E-006 Pa (5.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  6.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6264 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.016E+004
      Log Koc:  4.305 

 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 = 2.629 (BCF = 425.6)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+010  hours   (5.656E+008 days)
    Half-Life from Model Lake : 1.481E+011  hours   (6.17E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       6.73e-006       2.03         1000       
   Water     6.49            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

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