ChemSpider 2D Image | 4-Phenyl-1,2,4-triazole-3,5-dione | C8H5N3O2

4-Phenyl-1,2,4-triazole-3,5-dione

  • Molecular FormulaC8H5N3O2
  • Average mass175.144 Da
  • Monoisotopic mass175.038177 Da
  • ChemSpider ID70304

More details:






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

224-191-7 [EINECS]
3H-1,2,4-Triazole-3,5(4H)-dione, 4-phenyl- [ACD/Index Name]
4233-33-4 [RN]
4-Phenyl-1,2,4-triazole-3,5-dione [Wiki]
4-Phenyl-1,2,4-triazoline-3,5-dione
4-Phenyl-3H-1,2,4-triazol-3,5(4H)-dion [German] [ACD/IUPAC Name]
4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione [ACD/IUPAC Name]
4-Phényl-3H-1,2,4-triazole-3,5(4H)-dione [French] [ACD/IUPAC Name]
MFCD00003148 [MDL number]
PTAD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

141548 [DBID]
280992_ALDRICH [DBID]
79225_FLUKA [DBID]
AIDS127234 [DBID]
AIDS-127234 [DBID]
NSC 150362 [DBID]
NSC150362 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 263.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±3.0 kJ/mol
    Flash Point: 113.3±22.6 °C
    Index of Refraction: 1.701
    Molar Refractivity: 46.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.25
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.54
    ACD/KOC (pH 5.5): 47.38
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.54
    ACD/KOC (pH 7.4): 47.38
    Polar Surface Area: 62 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 65.4±7.0 dyne/cm
    Molar Volume: 119.1±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) =  -1.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  360.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  134.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.94E-006  (Modified Grain method)
        Subcooled liquid VP: 7.53E-005 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):  6.009e+004
           log Kow used: -1.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6278.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.03E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.278E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.55  (KowWin est)
      Log Kaw used:  -5.376  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.826
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7923
       Biowin2 (Non-Linear Model)     :   0.9106
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8341  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5999  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2322
       Biowin6 (MITI Non-Linear Model):   0.1268
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5771
     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):  0.01 Pa (7.53E-005 mm Hg)
      Log Koa (Koawin est  ): 3.826
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000299 
           Octanol/air (Koa) model:  1.64E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0107 
           Mackay model           :  0.0233 
           Octanol/air (Koa) model:  1.32E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.4165 E-12 cm3/molecule-sec
          Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.337 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  145.2
          Log Koc:  2.162 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -1.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       7524  hours   (313.5 days)
        Half-Life from Model Lake : 8.219E+004  hours   (3425 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.21            20.7         1000       
       Water     43.5            360          1000       
       Soil      55.2            720          1000       
       Sediment  0.0795          3.24e+003    0          
         Persistence Time: 429 hr
    
    
    
    
                        

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