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

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

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID19399

More details:

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

1,2,4-Triazin-3(2H)-one, 5,6-diphenyl- [ACD/Index Name]
1,2,4-triazin-3(4H)-one, 5,6-diphenyl-
4512-00-9 [RN]
5,6-Diphenyl-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
5,6-Diphenyl-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
5,6-Diphényl-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
5,6-Diphenyl-1,2,4-triazin-3(4H)-one
5,6-Diphenyl-3-hydroxy-1,2,4-triazine
MFCD00014640 [MDL number]
1-(sec-Butyl)-4-nitrobenzene
More...

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

AI3-15232 [DBID]
AK-830/13217183 [DBID]
ChemDiv1_020209 [DBID]
ChemDiv1_021698 [DBID]
EU-0038207 [DBID]
NSC149640 [DBID]
NSC15449 [DBID]
NSC38614 [DBID]
ZINC00170145 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
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): 1.93
ACD/BCF (pH 5.5): 17.34
ACD/KOC (pH 5.5): 268.20
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.30
ACD/KOC (pH 7.4): 267.62
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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  17.2
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.557E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.813
      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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 10.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5915 E-12 cm3/molecule-sec
      Half-Life =     1.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.903E+005
      Log Koc:  5.591 

 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 = 2.133 (BCF = 136)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.135E+005  hours   (2.14E+004 days)
    Half-Life from Model Lake : 5.602E+006  hours   (2.334E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0848          26.8         1000       
   Water     12              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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