ChemSpider 2D Image | 4-{(2S)-2-Hydroxy-3-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]propoxy}-2,6-bis(2-methyl-2-propanyl)phenol | C26H46N2O3

4-{(2S)-2-Hydroxy-3-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]propoxy}-2,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC26H46N2O3
  • Average mass434.655 Da
  • Monoisotopic mass434.350830 Da
  • ChemSpider ID1099632

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-{(2S)-2-Hydroxy-3-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]propoxy}-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-{(2S)-2-Hydroxy-3-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]propoxy}-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-{(2S)-2-Hydroxy-3-[(2,2,6,6-tétraméthyl-4-pipéridinyl)amino]propoxy}-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[(2S)-2-hydroxy-3-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]propoxy]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 550.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.8±30.1 °C
Index of Refraction: 1.536
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.09
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 4.75
Polar Surface Area: 74 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 415.0±5.0 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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-013  (Modified Grain method)
    Subcooled liquid VP: 7.38E-011 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):  8.91
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  709.13 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 :   2.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.044E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -16.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5190
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5972  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2972
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0558
 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):  9.84E-009 Pa (7.38E-011 mm Hg)
  Log Koa (Koawin est  ): 20.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  305 
       Octanol/air (Koa) model:  9.79E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.8946 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.861 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.252E+005
      Log Koc:  5.353 

 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 = 1.724 (BCF = 52.91)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.239E+014  hours   (2.183E+013 days)
    Half-Life from Model Lake : 5.715E+015  hours   (2.381E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       6.34e-008       0.995        1000       
   Water     3.49            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.44            3.89e+004    0          
     Persistence Time: 8.68e+003 hr

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