ChemSpider 2D Image | 8-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one | C10H5F3N4O

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

  • Molecular FormulaC10H5F3N4O
  • Average mass254.168 Da
  • Monoisotopic mass254.041550 Da
  • ChemSpider ID4309219

More details:






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

[1,2,4]Triazolo[4,3-a]quinoxalin-4(5H)-one, 8-(trifluoromethyl)- [ACD/Index Name]
8-(Trifluormethyl)[1,2,4]triazolo[4,3-a]chinoxalin-4(5H)-on [German] [ACD/IUPAC Name]
8-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one [ACD/IUPAC Name]
8-(Trifluorométhyl)[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one [French] [ACD/IUPAC Name]

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: 1.87
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.18
ACD/KOC (pH 5.5): 170.10
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.15
ACD/KOC (pH 7.4): 169.71
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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-007  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1252
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9679.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.421E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.783
      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)    :   0.1615
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0478
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.00149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1052 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3831
      Log Koc:  3.583 

 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 = 0.430 (BCF = 2.69)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.844E+006  hours   (3.268E+005 days)
    Half-Life from Model Lake : 8.557E+007  hours   (3.565E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00117         1.43         1000       
   Water     35.4            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.46e+003 hr




                    

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