ChemSpider 2D Image | 3,5-Dimethyl-2,6-diphenyl-4-(phenylethynyl)-4-piperidinol | C27H27NO

3,5-Dimethyl-2,6-diphenyl-4-(phenylethynyl)-4-piperidinol

  • Molecular FormulaC27H27NO
  • Average mass381.509 Da
  • Monoisotopic mass381.209259 Da
  • ChemSpider ID2144992

More details:






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

3,5-Dimethyl-2,6-diphenyl-4-(phenylethinyl)-4-piperidinol [German] [ACD/IUPAC Name]
3,5-Dimethyl-2,6-diphenyl-4-(phenylethynyl)-4-piperidinol [ACD/IUPAC Name]
3,5-Diméthyl-2,6-diphényl-4-(phényléthynyl)-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidinol, 3,5-dimethyl-2,6-diphenyl-4-(2-phenylethynyl)- [ACD/Index Name]
3,5-DIMETHYL-2,6-DIPHENYL-4-(2-PHENYLETHYNYL)PIPERIDIN-4-OL
3,5-dimethyl-2,6-diphenyl-4-(phenylethynyl)piperidin-4-ol

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

CBMicro_033966 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 551.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 98.3±20.8 °C
Index of Refraction: 1.644
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 76.13
ACD/KOC (pH 5.5): 171.85
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 3833.72
ACD/KOC (pH 7.4): 8653.80
Polar Surface Area: 32 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 328.6±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-013  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  0.5599
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24625 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 :   7.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -11.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9201
   Biowin2 (Non-Linear Model)     :   0.9149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2344  (months      )
   Biowin4 (Primary Survey Model) :   3.2018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1925
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1118
 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):  7.08E-009 Pa (5.31E-011 mm Hg)
  Log Koa (Koawin est  ): 17.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  424 
       Octanol/air (Koa) model:  3.79E+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 = 163.2649 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 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    :  2.235E+006
      Log Koc:  6.349 

 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 = 3.682 (BCF = 4807)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+010  hours   (6.148E+008 days)
    Half-Life from Model Lake :  1.61E+011  hours   (6.707E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00436         1.57         1000       
   Water     3.52            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 4.3e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement