ChemSpider 2D Image | 3-Ethyl-2,6-diphenylpyridine | C19H17N

3-Ethyl-2,6-diphenylpyridine

  • Molecular FormulaC19H17N
  • Average mass259.345 Da
  • Monoisotopic mass259.136108 Da
  • ChemSpider ID539678

More details:

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

3-Ethyl-2,6-diphenylpyridin [German] [ACD/IUPAC Name]
3-Ethyl-2,6-diphenylpyridine [ACD/IUPAC Name]
3-Éthyl-2,6-diphénylpyridine [French] [ACD/IUPAC Name]
Pyridine, 3-ethyl-2,6-diphenyl- [ACD/Index Name]
3-Ethyl-2,6-diphenyl-pyridine
64292-67-7 [RN]

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

ZINC03156924 [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: 409.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 178.7±18.4 °C
Index of Refraction: 1.590
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8053.65
ACD/KOC (pH 5.5): 21470.39
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8426.55
ACD/KOC (pH 7.4): 22464.52
Polar Surface Area: 13 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 246.0±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 4.33E-006 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):  0.5433
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-008  atm-m3/mole
   Group Method:   6.29E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -5.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7804
   Biowin2 (Non-Linear Model)     :   0.8657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0496
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5670
 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):  0.000577 Pa (4.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0052 
       Octanol/air (Koa) model:  0.0231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2364 E-12 cm3/molecule-sec
      Half-Life =     1.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.505E+005
      Log Koc:  5.177 

 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 = 3.436 (BCF = 2726)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.499E+004  hours   (624.7 days)
    Half-Life from Model Lake : 1.637E+005  hours   (6820 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.205           27.8         1000       
   Water     7               900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  34.7            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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