ChemSpider 2D Image | 1-[3-(2,3-Dimethylphenoxy)-2-hydroxypropyl]-2,2,6,6-tetramethyl-4-piperidinol | C20H33NO3

1-[3-(2,3-Dimethylphenoxy)-2-hydroxypropyl]-2,2,6,6-tetramethyl-4-piperidinol

  • Molecular FormulaC20H33NO3
  • Average mass335.481 Da
  • Monoisotopic mass335.246033 Da
  • ChemSpider ID2228722

More details:

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

1-[3-(2,3-Dimethylphenoxy)-2-hydroxypropyl]-2,2,6,6-tetramethyl-4-piperidinol [ACD/IUPAC Name]
1-[3-(2,3-Dimethylphenoxy)-2-hydroxypropyl]-2,2,6,6-tetramethyl-4-piperidinol [German] [ACD/IUPAC Name]
1-[3-(2,3-Diméthylphénoxy)-2-hydroxypropyl]-2,2,6,6-tétraméthyl-4-pipéridinol [French] [ACD/IUPAC Name]
1-[3-(2,3-Dimethylphenoxy)-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-ol
1-Piperidineethanol, α-[(2,3-dimethylphenoxy)methyl]-4-hydroxy-2,2,6,6-tetramethyl- [ACD/Index Name]
1-(3-(2,3-dimethylphenoxy)-2-hydroxypropyl)-2,2,6,6-tetramethylpiperidin-4-ol
1-[3-(2,3-Dimethyl-phenoxy)-2-hydroxy-propyl]-2,2,6,6-tetramethyl-piperidin-4-ol
706762-17-6 [RN]

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

MLS000063911 [DBID]
SMR000076777 [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: 473.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 240.3±28.7 °C
Index of Refraction: 1.518
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 15.96
Polar Surface Area: 53 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 324.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 7.47E-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):  108.4
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.493E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5734
   Biowin2 (Non-Linear Model)     :   0.1435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8909  (months      )
   Biowin4 (Primary Survey Model) :   2.9678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4912
   Biowin6 (MITI Non-Linear Model):   0.1525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1263
 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):  9.96E-007 Pa (7.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  9.06 
   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 = 177.1019 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.5
      Log Koc:  2.432 

 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 = 1.222 (BCF = 16.66)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.396E+008  hours   (3.082E+007 days)
    Half-Life from Model Lake : 8.068E+009  hours   (3.362E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.001           1.45         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.556           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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