ChemSpider 2D Image | 4-Hydroxy-2,6-bis(4-methoxyphenyl)-4-(phenylethynyl)-3-propylpiperidinium | C30H34NO3

4-Hydroxy-2,6-bis(4-methoxyphenyl)-4-(phenylethynyl)-3-propylpiperidinium

  • Molecular FormulaC30H34NO3
  • Average mass456.595 Da
  • Monoisotopic mass456.253326 Da
  • ChemSpider ID3241561

  • Charge - Charge

More details:

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

4-Hydroxy-2,6-bis(4-methoxyphenyl)-4-(phenylethinyl)-3-propylpiperidinium [German] [ACD/IUPAC Name]
4-Hydroxy-2,6-bis(4-methoxyphenyl)-4-(phenylethynyl)-3-propylpiperidinium [ACD/IUPAC Name]
4-Hydroxy-2,6-bis(4-méthoxyphényl)-4-(phényléthynyl)-3-propylpipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 4-hydroxy-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propyl- [ACD/Index Name]

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

Density:
Boiling Point: 622.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 330.0±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 91.74
ACD/KOC (pH 5.5): 175.57
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 4656.26
ACD/KOC (pH 7.4): 8911.05
Polar Surface Area: 55 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-015  (Modified Grain method)
    Subcooled liquid VP: 6.2E-013 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):  0.04629
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018137 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 :   3.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.875E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -13.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.9022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9104  (months      )
   Biowin4 (Primary Survey Model) :   3.2394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0677
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1884
 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):  8.27E-011 Pa (6.2E-013 mm Hg)
  Log Koa (Koawin est  ): 20.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+004 
       Octanol/air (Koa) model:  4.39E+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 = 207.2050 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 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    :  2.362E+006
      Log Koc:  6.373 

 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 = 4.241 (BCF = 1.743e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.471E+012  hours   (1.446E+011 days)
    Half-Life from Model Lake : 3.787E+013  hours   (1.578E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00177         1.24         1000       
   Water     1.73            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  54.3            1.3e+004     0          
     Persistence Time: 5.52e+003 hr

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