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Search term: 352274-15-8 (Found by approved synonym)
ChemSpider 2D Image | 2,2':6',2''-Terpyridine-1'-oxide | C15H11N3O

2,2':6',2''-Terpyridine-1'-oxide

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID8762071

More details:

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

1-Oxyde de 2,6-di(2-pyridinyl)pyridine [French] [ACD/IUPAC Name]
2,2':6',2''-Terpyridine-1'-oxide
2,6-Di(2-pyridinyl)pyridin-1-oxid
2,6-Di(2-pyridinyl)pyridin-1-oxid [German] [ACD/IUPAC Name]
2,6-Di(2-pyridinyl)pyridine 1-oxide [ACD/IUPAC Name]
2,6-Di(2-pyridinyl)pyridine-1-oxyde
352274-15-8 [RN]
Pyridine, 2,6-di-2-pyridinyl-, 1-oxide [ACD/Index Name]
2,2':6',2"-terpyridine 1'-oxide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 272.7±27.3 °C
Index of Refraction: 1.648
Molar Refractivity: 74.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.74
ACD/KOC (pH 5.5): 164.18
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.75
ACD/KOC (pH 7.4): 164.45
Polar Surface Area: 51 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 206.1±7.0 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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-007 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):  1296
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.390E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3193
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2177  (months      )
   Biowin4 (Primary Survey Model) :   3.4492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0090
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0685
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5422 E-12 cm3/molecule-sec
      Half-Life =     4.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3163
      Log Koc:  3.500 

 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 = 0.436 (BCF = 2.729)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.664E+008  hours   (2.777E+007 days)
    Half-Life from Model Lake :  7.27E+009  hours   (3.029E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       7.27e-005       101          1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

Click to predict properties on the Chemicalize site


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