ChemSpider 2D Image | 1-[2-Hydroxy-3-(3-methoxyphenoxy)propyl]-2,2,6,6-tetramethyl-4-piperidinol | C19H31NO4

1-[2-Hydroxy-3-(3-methoxyphenoxy)propyl]-2,2,6,6-tetramethyl-4-piperidinol

  • Molecular FormulaC19H31NO4
  • Average mass337.454 Da
  • Monoisotopic mass337.225311 Da
  • ChemSpider ID2050769

More details:

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

1-[2-Hydroxy-3-(3-methoxyphenoxy)propyl]-2,2,6,6-tetramethyl-4-piperidinol [ACD/IUPAC Name]
1-[2-Hydroxy-3-(3-methoxyphenoxy)propyl]-2,2,6,6-tetramethyl-4-piperidinol [German] [ACD/IUPAC Name]
1-[2-Hydroxy-3-(3-méthoxyphénoxy)propyl]-2,2,6,6-tétraméthyl-4-pipéridinol [French] [ACD/IUPAC Name]
1-[2-Hydroxy-3-(3-methoxyphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-4-ol
1-Piperidineethanol, 4-hydroxy-α-[(3-methoxyphenoxy)methyl]-2,2,6,6-tetramethyl- [ACD/Index Name]
1-(2-hydroxy-3-(3-methoxyphenoxy)propyl)-2,2,6,6-tetramethylpiperidin-4-ol
342779-47-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 241.3±28.7 °C
Index of Refraction: 1.515
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.26
Polar Surface Area: 62 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 315.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  774.6
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2306.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -11.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5950
   Biowin2 (Non-Linear Model)     :   0.3273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9781  (months      )
   Biowin4 (Primary Survey Model) :   3.1791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6063
   Biowin6 (MITI Non-Linear Model):   0.2841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3797
 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):  9.64E-007 Pa (7.23E-009 mm Hg)
  Log Koa (Koawin est  ): 13.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.8418 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.935 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.43
      Log Koc:  1.848 

 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 = 0.441 (BCF = 2.761)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+010  hours   (6.348E+008 days)
    Half-Life from Model Lake : 1.662E+011  hours   (6.925E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       6.5e-005        0.831        1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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