ChemSpider 2D Image | 4-(4-{[3-(Hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol | C26H33NO2

4-(4-{[3-(Hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

  • Molecular FormulaC26H33NO2
  • Average mass391.546 Da
  • Monoisotopic mass391.251129 Da
  • ChemSpider ID17320652

More details:

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

3-Piperidinemethanol, 1-[[4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]methyl]-3-[(2-methylphenyl)methyl]- [ACD/Index Name]
4-(4-{[3-(Hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butin-2-ol [German] [ACD/IUPAC Name]
4-(4-{[3-(Hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol [ACD/IUPAC Name]
4-(4-{[3-(Hydroxyméthyl)-3-(2-méthylbenzyl)-1-pipéridinyl]méthyl}phényl)-2-méthyl-3-butyn-2-ol [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 523.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 245.0±28.8 °C
Index of Refraction: 1.610
Molar Refractivity: 119.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 6.07
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 36.17
ACD/KOC (pH 7.4): 178.53
Polar Surface Area: 44 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 343.8±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.868
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4939 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.292E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -11.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2561
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6651  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6803  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1162
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6520
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 16.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  9.14E+003 
   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 = 141.2357 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  3.48E+004
      Log Koc:  4.542 

 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 = 2.805 (BCF = 637.6)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.021E+009  hours   (2.926E+008 days)
    Half-Life from Model Lake :  7.66E+010  hours   (3.192E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0072          1.81         1000       
   Water     2.71            4.32e+003    1000       
   Soil      66.6            8.64e+003    1000       
   Sediment  30.7            3.89e+004    0          
     Persistence Time: 8.02e+003 hr

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