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ChemSpider 2D Image | 2,2′:6′,2″-Terpyridine | C15H11N3

2,2′:6′,2″-Terpyridine

  • Molecular FormulaC15H11N3
  • Average mass233.268 Da
  • Monoisotopic mass233.095291 Da
  • ChemSpider ID64012

More details:

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

2,2′:6′,2″-Terpyridine
1148-79-4 [RN]
2,2',2''-Terpyridine
2,2':6',2''-Terpyridin [German] [ACD/IUPAC Name]
2,2':6',2''-Terpyridine [ACD/Index Name] [ACD/IUPAC Name]
2,2':6',2''-Terpyridine [French] [ACD/Index Name] [ACD/IUPAC Name]
2,6-Di(2-pyridyl)pyridine
214-559-5 [EINECS]
G5E357ISH5
MFCD00006213 [MDL number]
More...

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

11199 [DBID]
234672_ALDRICH [DBID]
86490_FLUKA [DBID]
CCRIS 4693 [DBID]
E4 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 402.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 182.5±18.9 °C
Index of Refraction: 1.615
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 35.71
ACD/KOC (pH 5.5): 437.66
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.28
ACD/KOC (pH 7.4): 481.43
Polar Surface Area: 39 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 199.7±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) =  1.96
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
    MP  (exp database):  89-91 deg C
    Subcooled liquid VP: 8.65E-006 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):  619.1
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-014  atm-m3/mole
   Group Method:   4.77E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -11.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1728
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0412  (months      )
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0081
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7096
 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):  0.00115 Pa (8.65E-006 mm Hg)
  Log Koa (Koawin est  ): 13.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  7.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0859 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4022 E-12 cm3/molecule-sec
      Half-Life =     4.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1874
      Log Koc:  3.273 

 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 = 0.809 (BCF = 6.445)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  4.77E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.875E+010  hours   (7.811E+008 days)
    Half-Life from Model Lake : 2.045E+011  hours   (8.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       3.58e-007       107          1000       
   Water     24              1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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