ChemSpider 2D Image | 1-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one | C10H5F3N4O

1-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

  • Molecular FormulaC10H5F3N4O
  • Average mass254.168 Da
  • Monoisotopic mass254.041550 Da
  • ChemSpider ID3069121

More details:






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

[1,2,4]Triazolo[4,3-a]quinoxalin-4(5H)-one, 1-(trifluoromethyl)- [ACD/Index Name]
1-(Trifluormethyl)[1,2,4]triazolo[4,3-a]chinoxalin-4(5H)-on [German] [ACD/IUPAC Name]
1-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one [ACD/IUPAC Name]
1-(Trifluorométhyl)[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one [French] [ACD/IUPAC Name]
1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-ol
1-Trifluoromethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
91895-67-9 [RN]
MFCD00140799 [MDL number]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 55.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.99
    ACD/KOC (pH 5.5): 241.73
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.96
    ACD/KOC (pH 7.4): 241.23
    Polar Surface Area: 60 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 144.4±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):  402.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
        Subcooled liquid VP: 7.13E-006 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):  82.45
           log Kow used: 1.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  484.38 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.97E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.897E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.55  (KowWin est)
      Log Kaw used:  -11.692  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.242
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3163
       Biowin2 (Non-Linear Model)     :   0.0272
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0703  (months      )
       Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1676
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1135
     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):  0.000951 Pa (7.13E-006 mm Hg)
      Log Koa (Koawin est  ): 13.242
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00316 
           Octanol/air (Koa) model:  4.29 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.102 
           Mackay model           :  0.202 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.9703 E-12 cm3/molecule-sec
          Half-Life =     1.192 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.308 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1434
          Log Koc:  3.157 
    
     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 = 0.494 (BCF = 3.121)
           log Kow used: 1.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.878E+010  hours   (7.825E+008 days)
        Half-Life from Model Lake : 2.049E+011  hours   (8.537E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.99  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.90  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       5.09e-007       28.6         1000       
       Water     33.5            1.44e+003    1000       
       Soil      66.4            2.88e+003    1000       
       Sediment  0.0886          1.3e+004     0          
         Persistence Time: 1.52e+003 hr
    
    
    
    
                        

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