ChemSpider 2D Image | 1,1-Diphenyl-4-[2-(3-pyridinyl)-1-piperidinyl]-2-butyn-1-ol | C26H26N2O

1,1-Diphenyl-4-[2-(3-pyridinyl)-1-piperidinyl]-2-butyn-1-ol

  • Molecular FormulaC26H26N2O
  • Average mass382.497 Da
  • Monoisotopic mass382.204498 Da
  • ChemSpider ID4023337

More details:

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

1,1-Diphenyl-4-[2-(3-pyridinyl)-1-piperidinyl]-2-butin-1-ol [German] [ACD/IUPAC Name]
1,1-Diphenyl-4-[2-(3-pyridinyl)-1-piperidinyl]-2-butyn-1-ol [ACD/IUPAC Name]
1,1-Diphényl-4-[2-(3-pyridinyl)-1-pipéridinyl]-2-butyn-1-ol [French] [ACD/IUPAC Name]
Benzenemethanol, α-phenyl-α-[3-[2-(3-pyridinyl)-1-piperidinyl]-1-propyn-1-yl]- [ACD/Index Name]
1,1-diphenyl-4-(2-(3-pyridyl)piperidyl)but-2-yn-1-ol
1,1-diphenyl-4-(2-pyridin-3-ylpiperidin-1-yl)but-2-yn-1-ol
1,1-Diphenyl-4-(3,4,5,6-tetrahydro-2H-[2,3']bipyridinyl-1-yl)-but-2-yn-1-ol
1,1-diphenyl-4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-ol
727996-50-1 [RN]

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

A3813/0161873 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 589.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 310.3±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 13.53
    ACD/KOC (pH 5.5): 71.61
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 449.09
    ACD/KOC (pH 7.4): 2377.17
    Polar Surface Area: 36 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 331.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-013  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  258.1
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -14.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2779
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7168  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2429
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2526
 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):  8.96E-009 Pa (6.72E-011 mm Hg)
  Log Koa (Koawin est  ): 18.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  335 
       Octanol/air (Koa) model:  5.36E+005 
   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 = 148.4104 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 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    :  2.089E+006
      Log Koc:  6.320 

 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 = 2.447 (BCF = 279.8)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.298E+012  hours   (3.457E+011 days)
    Half-Life from Model Lake : 9.052E+013  hours   (3.772E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       4.38e-006       1.73         1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.15            3.89e+004    0          
     Persistence Time: 8.19e+003 hr

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