ChemSpider 2D Image | 2-(Trifluoromethyl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one | C10H5F3N4O

2-(Trifluoromethyl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one

  • Molecular FormulaC10H5F3N4O
  • Average mass254.168 Da
  • Monoisotopic mass254.041550 Da
  • ChemSpider ID10507948

More details:






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

[1,2,4]Triazolo[1,5-c]quinazolin-5(6H)-one, 2-(trifluoromethyl)- [ACD/Index Name]
2-(Trifluormethyl)[1,2,4]triazolo[1,5-c]chinazolin-5(6H)-on [German] [ACD/IUPAC Name]
2-(Trifluoromethyl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one [ACD/IUPAC Name]
2-(Trifluorométhyl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one [French] [ACD/IUPAC Name]
2-Trifluoromethyl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
58022-42-7 [RN]

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): 1.78
ACD/BCF (pH 5.5): 13.21
ACD/KOC (pH 5.5): 220.81
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.06
ACD/KOC (pH 7.4): 218.33
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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-007  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  45.06
       log Kow used: 1.86 (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 :   2.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -7.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1061
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1245  (months      )
   Biowin4 (Primary Survey Model) :   3.2066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0410
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.00064 Pa (4.8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00469 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5747 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1405
      Log Koc:  3.148 

 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 = 0.731 (BCF = 5.381)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.59E+006  hours   (1.496E+005 days)
    Half-Life from Model Lake : 3.916E+007  hours   (1.632E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.00243         8.4          1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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