ChemSpider 2D Image | 1-[2-(Hydroxymethyl)-1-piperidinyl]-3-[2-methyl-4-(2-methyl-2-propanyl)phenoxy]-2-propanol | C20H33NO3

1-[2-(Hydroxymethyl)-1-piperidinyl]-3-[2-methyl-4-(2-methyl-2-propanyl)phenoxy]-2-propanol

  • Molecular FormulaC20H33NO3
  • Average mass335.481 Da
  • Monoisotopic mass335.246033 Da
  • ChemSpider ID10827326

More details:

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

1-[2-(Hydroxymethyl)-1-piperidinyl]-3-[2-methyl-4-(2-methyl-2-propanyl)phenoxy]-2-propanol [ACD/IUPAC Name]
1-[2-(Hydroxymethyl)-1-piperidinyl]-3-[2-methyl-4-(2-methyl-2-propanyl)phenoxy]-2-propanol [German] [ACD/IUPAC Name]
1-[2-(Hydroxyméthyl)-1-pipéridinyl]-3-[2-méthyl-4-(2-méthyl-2-propanyl)phénoxy]-2-propanol [French] [ACD/IUPAC Name]
1-Piperidineethanol, α-[[4-(1,1-dimethylethyl)-2-methylphenoxy]methyl]-2-(hydroxymethyl)- [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: 493.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 252.3±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 8.03
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 66.22
ACD/KOC (pH 7.4): 338.06
Polar Surface Area: 53 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 319.4±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-011  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  35.98
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.34 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]:  1.081E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.3452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1778  (months      )
   Biowin4 (Primary Survey Model) :   3.1898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4706
   Biowin6 (MITI Non-Linear Model):   0.1768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5547
 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):  4.51E-007 Pa (3.38E-009 mm Hg)
  Log Koa (Koawin est  ): 14.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66 
       Octanol/air (Koa) model:  32.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.7463 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.7
      Log Koc:  2.582 

 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 = 1.654 (BCF = 45.04)
       log Kow used: 3.90 (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:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00205         1.49         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.08            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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