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Search term: 128143-86-2 (Found by approved synonym)
ChemSpider 2D Image | 6',6''-Bis(2-pyridyl)-2,2':4',4'':2'',2'''-quaterpyridine | C30H20N6

6',6''-Bis(2-pyridyl)-2,2':4',4'':2'',2'''-quaterpyridine

  • Molecular FormulaC30H20N6
  • Average mass464.520 Da
  • Monoisotopic mass464.174988 Da
  • ChemSpider ID10155628

More details:

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

128143-86-2 [RN]
6',6''-Bis(2-pyridyl)-2,2':4',4'':2'',2'''-quaterpyridine
6-(pyridin-2-yl)-4-[6-(pyridin-2-yl)-[2,2'-bipyridin]-4-yl]-2,2'-bipyridine
6',6''-bis-(2-pyridyl)-2,2':4',4'':2'',2'''-quarter-pyridine
6',6'-BIS(PYRIDIN-2-YL)-2,2':4',4':2',2'-QUATERPYRIDINE
6',6''-di-(2-pyridyl)-2,2':4',4'':2'',2'''-quaterpyridine
Bisterpy
MFCD06796995

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

E4 [DBID]

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

    Density: 1.2±0.0 g/cm3
    Boiling Point: 640.1±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±0.0 kJ/mol
    Flash Point: 347.2±0.0 °C
    Index of Refraction: 1.655
    Molar Refractivity: 137.8±0.0 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.09
    ACD/KOC (pH 5.5): 453.84
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.54
    ACD/KOC (pH 7.4): 483.85
    Polar Surface Area: 77 Å2
    Polarizability: 54.6±0.0 10-24cm3
    Surface Tension: 58.8±0.0 dyne/cm
    Molar Volume: 375.2±0.0 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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-017  (Modified Grain method)
    Subcooled liquid VP: 8.84E-014 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):  0.8645
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3083e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-026  atm-m3/mole
   Group Method:   3.38E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.882E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -23.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4010
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8876  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7064
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.7739
 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):  1.18E-011 Pa (8.84E-014 mm Hg)
  Log Koa (Koawin est  ): 27.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+005 
       Octanol/air (Koa) model:  3.97E+014 
   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 =   6.4509 E-12 cm3/molecule-sec
      Half-Life =     1.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.897 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    :  8.018E+005
      Log Koc:  5.904 

 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 = 2.135 (BCF = 136.5)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-026 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.733E+022  hours   (1.556E+021 days)
    Half-Life from Model Lake : 4.073E+023  hours   (1.697E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.44e-012       39.8         1000       
   Water     4.46            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.801           3.89e+004    0          
     Persistence Time: 7.81e+003 hr

    Click to predict properties on the Chemicalize site


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