ChemSpider 2D Image | 2,2',6,6'-Tetramethyl-4,4'-bipyridin | C14H16N2

2,2',6,6'-Tetramethyl-4,4'-bipyridin

  • Molecular FormulaC14H16N2
  • Average mass212.290 Da
  • Monoisotopic mass212.131348 Da
  • ChemSpider ID2043169

More details:

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

2,2',6,6'-Tetramethyl-4,4'-bipyridin
2,2',6,6'-Tetramethyl-4,4'-bipyridin [German] [ACD/IUPAC Name]
2,2',6,6'-TETRAMETHYL-4,4'-BIPYRIDINE [ACD/IUPAC Name]
2,2',6,6'-Tétraméthyl-4,4'-bipyridine
2,2',6,6'-Tétraméthyl-4,4'-bipyridine [French] [ACD/IUPAC Name]
4,4'-Bipyridine, 2,2',6,6'-tetramethyl- [ACD/Index Name]
6662-72-2 [RN]
2,2,6,6-tetramethyl-4,4-bipyridine
2,2',6,6-Tetramethyl-4,4'-bipyridine
2,2',6,6'-Tetramethyl-4,4'-Bipyridine (en)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 277.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 104.2±17.6 °C
    Index of Refraction: 1.556
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 84.97
    ACD/KOC (pH 5.5): 800.12
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.26
    ACD/KOC (pH 7.4): 934.63
    Polar Surface Area: 26 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 206.3±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  33.83
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   1.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5560
   Biowin2 (Non-Linear Model)     :   0.2741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0023  (months      )
   Biowin4 (Primary Survey Model) :   3.2298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2123
   Biowin6 (MITI Non-Linear Model):   0.0566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2494
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 10.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3053 E-12 cm3/molecule-sec
      Half-Life =     1.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1711
      Log Koc:  3.233 

 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 = 2.048 (BCF = 111.8)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.397E+005  hours   (1.832E+004 days)
    Half-Life from Model Lake : 4.797E+006  hours   (1.999E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00917         27.6         1000       
   Water     9.16            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.941           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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