ChemSpider 2D Image | 5-[(1-Ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(4-fluorophenyl)-6-phenyl[1,2,3]triazolo[1,5-a]pyrimidine | C22H18FN7O

5-[(1-Ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(4-fluorophenyl)-6-phenyl[1,2,3]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC22H18FN7O
  • Average mass415.423 Da
  • Monoisotopic mass415.155701 Da
  • ChemSpider ID8129243

More details:

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

[1,2,3]Triazolo[1,5-a]pyrimidine, 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(4-fluorophenyl)-6-phenyl- [ACD/Index Name]
5-[(1-Ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(4-fluorophenyl)-6-phenyl[1,2,3]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-[(1-Éthyl-1H-1,2,4-triazol-5-yl)méthoxy]-3-(4-fluorophényl)-6-phényl[1,2,3]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
5-[(1-Ethyl-1H-1,2,4-triazol-5-yl)methoxy]-3-(4-fluorphenyl)-6-phenyl[1,2,3]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 115.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.40
ACD/KOC (pH 5.5): 583.85
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.42
ACD/KOC (pH 7.4): 584.08
Polar Surface Area: 83 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 297.6±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-010 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):  0.4779
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.618E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -12.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0002
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8381  (months      )
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2266
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1216
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 16.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  1.49E+004 
   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 =  15.2680 E-12 cm3/molecule-sec
      Half-Life =     0.701 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.29E+007
      Log Koc:  7.110 

 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 = 2.646 (BCF = 442.4)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+011  hours   (5.519E+009 days)
    Half-Life from Model Lake : 1.445E+012  hours   (6.02E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000314        16.8         1000       
   Water     7.98            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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