ChemSpider 2D Image | 5,6-Diphenyl-3-(3-pyridinyl)-1,2,4-triazine | C20H14N4

5,6-Diphenyl-3-(3-pyridinyl)-1,2,4-triazine

  • Molecular FormulaC20H14N4
  • Average mass310.352 Da
  • Monoisotopic mass310.121857 Da
  • ChemSpider ID4912803

More details:

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

1,2,4-Triazine, 5,6-diphenyl-3-(3-pyridinyl)- [ACD/Index Name]
5,6-Diphenyl-3-(3-pyridinyl)-1,2,4-triazin [German] [ACD/IUPAC Name]
5,6-Diphenyl-3-(3-pyridinyl)-1,2,4-triazine [ACD/IUPAC Name]
5,6-Diphényl-3-(3-pyridinyl)-1,2,4-triazine [French] [ACD/IUPAC Name]
5,6-diphenyl-3-(pyridin-3-yl)-1,2,4-triazine
5,6-Diphenyl-3-pyridin-3-yl-[1,2,4]triazine
5,6-DIPHENYL-3-PYRIDIN-3-YL-1,2,4-TRIAZINE
64494-11-7 [RN]

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

ZINC00494065 [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: 526.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 238.3±23.6 °C
    Index of Refraction: 1.635
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 477.78
    ACD/KOC (pH 5.5): 2879.99
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 477.79
    ACD/KOC (pH 7.4): 2880.04
    Polar Surface Area: 52 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 258.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-009 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):  28.29
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.951E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -10.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7014
   Biowin2 (Non-Linear Model)     :   0.6368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1296
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5775
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 13.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  8.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7409 E-12 cm3/molecule-sec
      Half-Life =     1.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.611E+006
      Log Koc:  6.207 

 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 = 1.623 (BCF = 42.01)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+009  hours   (6.105E+007 days)
    Half-Life from Model Lake : 1.598E+010  hours   (6.66E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00144         33.2         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement