ChemSpider 2D Image | 1-(4-Methoxyphenyl)-3-methyl-6-[2-(3-pyridinyl)-1-piperidinyl]-4-hexyn-3-ol | C24H30N2O2

1-(4-Methoxyphenyl)-3-methyl-6-[2-(3-pyridinyl)-1-piperidinyl]-4-hexyn-3-ol

  • Molecular FormulaC24H30N2O2
  • Average mass378.507 Da
  • Monoisotopic mass378.230713 Da
  • ChemSpider ID4148609

More details:

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

1-(4-Methoxyphenyl)-3-methyl-6-[2-(3-pyridinyl)-1-piperidinyl]-4-hexin-3-ol [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-3-methyl-6-[2-(3-pyridinyl)-1-piperidinyl]-4-hexyn-3-ol [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-3-méthyl-6-[2-(3-pyridinyl)-1-pipéridinyl]-4-hexyn-3-ol [French] [ACD/IUPAC Name]
Benzenepropanol, 4-methoxy-α-methyl-α-[3-[2-(3-pyridinyl)-1-piperidinyl]-1-propyn-1-yl]- [ACD/Index Name]
1-(4-methoxyphenyl)-3-methyl-6-(2-(3-pyridyl)piperidyl)hex-4-yn-3-ol
1-(4-methoxyphenyl)-3-methyl-6-(2-pyridin-3-ylpiperidin-1-yl)hex-4-yn-3-ol
1-(4-Methoxy-phenyl)-3-methyl-6-(3,4,5,6-tetrahydro-2H-[2,3']bipyridinyl-1-yl)-hex-4-yn-3-ol
1-(4-methoxyphenyl)-3-methyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol
727684-94-8 [RN]

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

A3796/0161148 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 555.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 289.4±30.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 4.53
    ACD/KOC (pH 5.5): 28.95
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 186.75
    ACD/KOC (pH 7.4): 1194.50
    Polar Surface Area: 46 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 340.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-012  (Modified Grain method)
    Subcooled liquid VP: 4.1E-010 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):  369.4
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.445E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -14.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2102
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5486  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0906
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1933
 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):  5.47E-008 Pa (4.1E-010 mm Hg)
  Log Koa (Koawin est  ): 17.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.9 
       Octanol/air (Koa) model:  2.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.8783 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 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    :  2.017E+005
      Log Koc:  5.305 

 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 = 2.329 (BCF = 213.1)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.806E+012  hours   (2.003E+011 days)
    Half-Life from Model Lake : 5.243E+013  hours   (2.185E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.19e-006       1.48         1000       
   Water     4.13            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.05e+003 hr

    Click to predict properties on the Chemicalize site


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