ChemSpider 2D Image | 1-(5,5'-Dimethyl-6,6'-diphenyl-3,6-dihydro-2,3'-bipyridin-1(2H)-yl)ethanone | C26H26N2O

1-(5,5'-Dimethyl-6,6'-diphenyl-3,6-dihydro-2,3'-bipyridin-1(2H)-yl)ethanone

  • Molecular FormulaC26H26N2O
  • Average mass382.497 Da
  • Monoisotopic mass382.204498 Da
  • ChemSpider ID2144996

More details:

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

1-(3-methyl-6-(5-methyl-6-phenylpyridin-3-yl)-2-phenyl-5,6-dihydropyridin-1(2H)-yl)ethanone
1-(5,5'-Dimethyl-6,6'-diphenyl-3,6-dihydro-2,3'-bipyridin-1(2H)-yl)ethanon [German] [ACD/IUPAC Name]
1-(5,5'-Dimethyl-6,6'-diphenyl-3,6-dihydro-2,3'-bipyridin-1(2H)-yl)ethanone [ACD/IUPAC Name]
1-(5,5'-Diméthyl-6,6'-diphényl-3,6-dihydro-2,3'-bipyridin-1(2H)-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(3,6-dihydro-5,5'-dimethyl-6,6'-diphenyl[2,3'-bipyridin]-1(2H)-yl)- [ACD/Index Name]
1-(5,5'-Dimethyl-6,6'-diphenyl-3,6-dihydro-2H-[2,3']bipyridinyl-1-yl)-ethanone
1-[5-methyl-2-(5-methyl-6-phenylpyridin-3-yl)-6-phenyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
1-acetyl-5,5'-dimethyl-6,6'-diphenyl-1,2,3,6-tetrahydro-2,3'-bipyridine
94987-53-8 [RN]

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

BAS 13119303 [DBID]
BIM-0034014.P001 [DBID]
CBMicro_034168 [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: 550.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.8±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 116.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2087.99
    ACD/KOC (pH 5.5): 8029.89
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2319.41
    ACD/KOC (pH 7.4): 8919.88
    Polar Surface Area: 33 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 343.2±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-011  (Modified Grain method)
    Subcooled liquid VP: 3.38E-009 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):  0.06485
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.676E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -11.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9319
   Biowin2 (Non-Linear Model)     :   0.9430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0547  (months      )
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1854
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4578
 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):  4.51E-007 Pa (3.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66 
       Octanol/air (Koa) model:  4.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.8107 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+007
      Log Koc:  7.039 

 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 = 3.612 (BCF = 4090)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+010  hours   (8.612E+008 days)
    Half-Life from Model Lake : 2.255E+011  hours   (9.395E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       6.65e-005       0.482        1000       
   Water     3.66            1.44e+003    1000       
   Soil      58.5            2.88e+003    1000       
   Sediment  37.8            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

    Click to predict properties on the Chemicalize site


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