ChemSpider 2D Image | 3-[7-(3-Fluorophenyl)-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide | C21H15F4N5O2

3-[7-(3-Fluorophenyl)-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

  • Molecular FormulaC21H15F4N5O2
  • Average mass445.370 Da
  • Monoisotopic mass445.116180 Da
  • ChemSpider ID20405975

More details:

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

1,2,4-Triazolo[4,3-a]pyrazine-3-propanamide, 7-(3-fluorophenyl)-7,8-dihydro-8-oxo-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-[7-(3-Fluorophenyl)-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide [ACD/IUPAC Name]
3-[7-(3-Fluorophényl)-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[3-(trifluorométhyl)phényl]propanamide [French] [ACD/IUPAC Name]
3-[7-(3-Fluorphenyl)-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[3-(trifluormethyl)phenyl]propanamid [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.83
ACD/KOC (pH 5.5): 807.36
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.83
ACD/KOC (pH 7.4): 807.37
Polar Surface Area: 80 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 303.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-013  (Modified Grain method)
    Subcooled liquid VP: 6.37E-011 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):  3.562
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3199
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1118  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3060
 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):  8.49E-009 Pa (6.37E-011 mm Hg)
  Log Koa (Koawin est  ): 14.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  353 
       Octanol/air (Koa) model:  61.5 
   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 =  55.8764 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.297 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  6.358E+005
      Log Koc:  5.803 

 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 = 1.690 (BCF = 48.98)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+010  hours   (4.186E+008 days)
    Half-Life from Model Lake : 1.096E+011  hours   (4.566E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0052          3.4          1000       
   Water     6.63            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.242           3.89e+004    0          
     Persistence Time: 6.14e+003 hr

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