ChemSpider 2D Image | 3,6-Diphenyl-1,2,4-triazin-5(2H)-one | C15H11N3O

3,6-Diphenyl-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID494686

More details:






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

1,2,4-Triazin-5(2H)-one, 3,6-diphenyl- [ACD/Index Name]
3,6-Diphenyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3,6-Diphenyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3,6-Diphényl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
"DIPHENYL-1,2,4-TRIAZIN-5-OL"|"DIPHENYL-1,2,4-TRIAZIN-5-OL"
[36214-25-2]
1,2,4-Triazin-5(4H)-one, 3,6-diphenyl-
3,6-Diphenyl-1,2,4-triazin-5(4H)-one
3,6-diphenyl-2H-1,2,4-triazin-5-one
36214-25-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04813128 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 391.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.4±23.2 °C
Index of Refraction: 1.662
Molar Refractivity: 74.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.73
ACD/KOC (pH 5.5): 345.14
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 16.58
ACD/KOC (pH 7.4): 231.37
Polar Surface Area: 54 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 200.0±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  131.6
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.785E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -8.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8851
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0527
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  4.11E-007 Pa (3.08E-009 mm Hg)
  Log Koa (Koawin est  ): 11.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31 
       Octanol/air (Koa) model:  0.0308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5915 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.933E+005
      Log Koc:  5.467 

 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 = 1.336 (BCF = 21.7)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+007  hours   (4.526E+005 days)
    Half-Life from Model Lake : 1.185E+008  hours   (4.937E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0928          3.59         1000       
   Water     18.6            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.199           8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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