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Search term: 169967-26-4 (Found by approved synonym)
ChemSpider 2D Image | 4',4''-Oxybis(2,2':6',2''-terpyridin) | C30H20N6O

4',4''-Oxybis(2,2':6',2''-terpyridin)

  • Molecular FormulaC30H20N6O
  • Average mass480.519 Da
  • Monoisotopic mass480.169861 Da
  • ChemSpider ID10154626

More details:

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

169967-26-4 [RN]
2,2':6',2''-Terpyridine, 4',4''-oxybis- [ACD/Index Name]
4',4''-Oxybis(2,2':6',2''-terpyridin)
4',4''-Oxybis(2,2':6',2''-terpyridin) [German] [ACD/IUPAC Name]
4',4''-Oxybis(2,2':6',2''-terpyridine) [ACD/IUPAC Name]
4',4''-Oxybis(2,2':6',2''-terpyridine) [French] [ACD/IUPAC Name]
4',4''''-Oxybis-2,2':6',2''-terpyridine
2,2':6',2''-Terpyridine,4',4''''-oxybis- (9CI)
2,2':6',2''-Terpyridine,4',4''''-oxybis-(9ci)
MFCD06796996

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 698.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 236.2±21.8 °C
    Index of Refraction: 1.655
    Molar Refractivity: 139.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2341.87
    ACD/KOC (pH 5.5): 8793.48
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2524.10
    ACD/KOC (pH 7.4): 9477.72
    Polar Surface Area: 87 Å2
    Polarizability: 55.3±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 380.5±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-017  (Modified Grain method)
    Subcooled liquid VP: 1E-013 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):  0.3849
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-026  atm-m3/mole
   Group Method:   2.23E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -24.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2767
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1191  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5588
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.9519
 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):  1.33E-011 Pa (1E-013 mm Hg)
  Log Koa (Koawin est  ): 28.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+005 
       Octanol/air (Koa) model:  2.72E+015 
   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 =   8.2068 E-12 cm3/molecule-sec
      Half-Life =     1.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.640 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    :  5.23E+009
      Log Koc:  9.718 

 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 = 2.360 (BCF = 229.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-026 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.755E+022  hours   (2.398E+021 days)
    Half-Life from Model Lake : 6.279E+023  hours   (2.616E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       8.05e-013       31.3         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

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