ChemSpider 2D Image | 5,6-Diphenyl-3-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-triazine | C24H17N5

5,6-Diphenyl-3-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-triazine

  • Molecular FormulaC24H17N5
  • Average mass375.425 Da
  • Monoisotopic mass375.148407 Da
  • ChemSpider ID4917588

More details:

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

1,2,4-Triazine, 5,6-diphenyl-3-(3-phenyl-1H-pyrazol-5-yl)- [ACD/Index Name]
5,6-Diphenyl-3-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-triazin [German] [ACD/IUPAC Name]
5,6-Diphenyl-3-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-triazine [ACD/IUPAC Name]
5,6-Diphényl-3-(3-phényl-1H-pyrazol-5-yl)-1,2,4-triazine [French] [ACD/IUPAC Name]

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

ZINC05264286 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.3±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 299.1±25.0 °C
Index of Refraction: 1.660
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1890.15
ACD/KOC (pH 5.5): 7706.52
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1835.28
ACD/KOC (pH 7.4): 7482.79
Polar Surface Area: 67 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 301.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.94E-012 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):  1.553
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.602E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -11.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9531
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2733
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0363
 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):  2.59E-010 Pa (1.94E-012 mm Hg)
  Log Koa (Koawin est  ): 15.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+004 
       Octanol/air (Koa) model:  2.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1337 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.577E+006
      Log Koc:  6.553 

 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 = 2.407 (BCF = 255.4)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.009E+010  hours   (1.67E+009 days)
    Half-Life from Model Lake : 4.373E+011  hours   (1.822E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0564          2.15         1000       
   Water     14.7            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  3.8             8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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