ChemSpider 2D Image | 2,4,6-tri-4-pyridyl-1,3,5-triazine | C18H12N6

2,4,6-tri-4-pyridyl-1,3,5-triazine

  • Molecular FormulaC18H12N6
  • Average mass312.328 Da
  • Monoisotopic mass312.112335 Da
  • ChemSpider ID281166

More details:

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

1,3,5-Triazine, 2,4,6-tri-4-pyridinyl- [ACD/Index Name]
1,3,5-Triazine,2,4,6-tri-4-pyridinyl-
1,3,5-tris(4-pyridyl)-2,4,6-triazine
2,4,6-Tri(4-pyridinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2,4,6-Tri(4-pyridinyl)-1,3,5-triazine [ACD/IUPAC Name]
2,4,6-Tri(4-pyridinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2,4,6-Tri(pyridin-4-yl)-1,3,5-triazine
2,4,6-tri-4-pyridyl-1,3,5-triazine
2,4,6-tris(4-pyridyl)-1,3,5-triazine
42333-78-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS128246 [DBID]
AIDS-128246 [DBID]
NSC 250957 [DBID]
NSC250957 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 642.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 300.3±27.2 °C
    Index of Refraction: 1.644
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.73
    ACD/KOC (pH 5.5): 202.50
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.77
    ACD/KOC (pH 7.4): 203.32
    Polar Surface Area: 77 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 244.6±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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):  517.2
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-018  atm-m3/mole
   Group Method:   5.35E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.264E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -16.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1447
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1021
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5359
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 17.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  1.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9830 E-12 cm3/molecule-sec
      Half-Life =     5.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.578E+006
      Log Koc:  6.198 

 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 = 0.155 (BCF = 1.429)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.412E+014  hours   (3.505E+013 days)
    Half-Life from Model Lake : 9.177E+015  hours   (3.824E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       8.39e-010       129          1000       
   Water     36.6            4.32e+003    1000       
   Soil      63.3            8.64e+003    1000       
   Sediment  0.0973          3.89e+004    0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


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