ChemSpider 2D Image | 2,2'-(2,6-Pyridinediyl)bis(1,1-diphenylethanol) | C33H29NO2

2,2'-(2,6-Pyridinediyl)bis(1,1-diphenylethanol)

  • Molecular FormulaC33H29NO2
  • Average mass471.589 Da
  • Monoisotopic mass471.219818 Da
  • ChemSpider ID9629087

More details:

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

2,2'-(2,6-Pyridindiyl)bis(1,1-diphenylethanol) [German] [ACD/IUPAC Name]
2,2'-(2,6-Pyridinediyl)bis(1,1-diphenylethanol) [ACD/IUPAC Name]
2,2'-(2,6-Pyridinediyl)bis(1,1-diphényléthanol) [French] [ACD/IUPAC Name]
2,6-Pyridinediethanol, α,α,α',α'-tetraphenyl- [ACD/Index Name]
2,6-bis(2,2-diphenyl-2-hydroxyethyl)pyridine
2-[6-(2-hydroxy-2,2-diphenylethyl)pyridin-2-yl]-1,1-diphenylethan-1-ol
89959-09-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 316.9±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 143.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 3784.22
ACD/KOC (pH 5.5): 9480.94
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10260.52
ACD/KOC (pH 7.4): 25706.60
Polar Surface Area: 53 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 392.6±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-017  (Modified Grain method)
    Subcooled liquid VP: 7.68E-015 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):  0.02434
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072024 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -13.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6223
   Biowin2 (Non-Linear Model)     :   0.3960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4569  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7242  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5115
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7571
 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):  1.02E-012 Pa (7.68E-015 mm Hg)
  Log Koa (Koawin est  ): 20.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+006 
       Octanol/air (Koa) model:  6.52E+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 =  26.8460 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.528E+006
      Log Koc:  6.931 

 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 = 4.665 (BCF = 4.62e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+012  hours   (6.167E+010 days)
    Half-Life from Model Lake : 1.615E+013  hours   (6.728E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.0224          9.56         1000       
   Water     0.775           4.32e+003    1000       
   Soil      45.9            8.64e+003    1000       
   Sediment  53.3            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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