ChemSpider 2D Image | 3-Methyl-2,6-diphenyl-4-phenylethynyl-piperidin-4-ol | C26H25NO

3-Methyl-2,6-diphenyl-4-phenylethynyl-piperidin-4-ol

  • Molecular FormulaC26H25NO
  • Average mass367.483 Da
  • Monoisotopic mass367.193604 Da
  • ChemSpider ID2380530

More details:

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

3-Methyl-2,6-diphenyl-4-(phenylethinyl)-4-piperidinol [German] [ACD/IUPAC Name]
3-Methyl-2,6-diphenyl-4-(phenylethynyl)-4-piperidinol [ACD/IUPAC Name]
3-Méthyl-2,6-diphényl-4-(phényléthynyl)-4-pipéridinol [French] [ACD/IUPAC Name]
3-methyl-2,6-diphenyl-4-(phenylethynyl)piperidin-4-ol
3-Methyl-2,6-diphenyl-4-phenylethynyl-piperidin-4-ol
4-Piperidinol, 3-methyl-2,6-diphenyl-4-(2-phenylethynyl)- [ACD/Index Name]
3-methyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
4-PIPERIDINOL, 3-METHYL-2,6-DIPHENYL-4-(PHENYLETHYNYL)-
57037-29-3 [RN]

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

AM-760/11790001 [DBID]
BAS 01176296 [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: 547.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 113.5±20.8 °C
Index of Refraction: 1.654
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 56.07
ACD/KOC (pH 5.5): 140.87
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 2798.24
ACD/KOC (pH 7.4): 7030.39
Polar Surface Area: 32 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 311.9±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-013  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  1.551
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78353 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 :   5.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -11.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9268
   Biowin2 (Non-Linear Model)     :   0.9292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1439
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1917
 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):  1.27E-008 Pa (9.5E-011 mm Hg)
  Log Koa (Koawin est  ): 16.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  237 
       Octanol/air (Koa) model:  1.91E+004 
   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 = 158.3956 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 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    :  1.308E+006
      Log Koc:  6.117 

 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 = 3.360 (BCF = 2293)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.922E+010  hours   (8.008E+008 days)
    Half-Life from Model Lake : 2.097E+011  hours   (8.736E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00388         1.62         1000       
   Water     6.93            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  28.1            8.1e+003     0          
     Persistence Time: 2.38e+003 hr

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