ChemSpider 2D Image | 1-(3-tert-Butoxy-2-hydroxypropyl)-2,2,6,6-tetramethylpiperidin-4-ol | C16H33NO3

1-(3-tert-Butoxy-2-hydroxypropyl)-2,2,6,6-tetramethylpiperidin-4-ol

  • Molecular FormulaC16H33NO3
  • Average mass287.438 Da
  • Monoisotopic mass287.246033 Da
  • ChemSpider ID12263253

More details:

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

1-(3-tert-Butoxy-2-hydroxypropyl)-2,2,6,6-tetramethylpiperidin-4-ol
1-{2-Hydroxy-3-[(2-methyl-2-propanyl)oxy]propyl}-2,2,6,6-tetramethyl-4-piperidinol [ACD/IUPAC Name]
1-{2-Hydroxy-3-[(2-methyl-2-propanyl)oxy]propyl}-2,2,6,6-tetramethyl-4-piperidinol [German] [ACD/IUPAC Name]
1-{2-Hydroxy-3-[(2-méthyl-2-propanyl)oxy]propyl}-2,2,6,6-tétraméthyl-4-pipéridinol [French] [ACD/IUPAC Name]
1-Piperidineethanol, α-[(1,1-dimethylethoxy)methyl]-4-hydroxy-2,2,6,6-tetramethyl- [ACD/Index Name]
1-(3-tert-Butoxy-2-hydroxy-propyl)-2,2,6,6-tetramethyl-piperidin-4-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: 378.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.4±6.0 kJ/mol
Flash Point: 182.6±26.5 °C
Index of Refraction: 1.470
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.93
Polar Surface Area: 53 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 295.7±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  6356
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3739e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.707E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -9.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1762
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9841  (months      )
   Biowin4 (Primary Survey Model) :   2.9339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4017
   Biowin6 (MITI Non-Linear Model):   0.0932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1046
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.0317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.4402 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.532 (BCF = 3.406)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+008  hours   (5.478E+006 days)
    Half-Life from Model Lake : 1.434E+009  hours   (5.976E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000117        2.35         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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