ChemSpider 2D Image | 8-(2-Fluorophenyl)-5-methyl-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-3-phenylimidazo[1,2-d][1,2,4]triazine | C22H18FN7O

8-(2-Fluorophenyl)-5-methyl-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-3-phenylimidazo[1,2-d][1,2,4]triazine

  • Molecular FormulaC22H18FN7O
  • Average mass415.423 Da
  • Monoisotopic mass415.155701 Da
  • ChemSpider ID8063738

More details:

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

8-(2-Fluorophenyl)-5-methyl-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-3-phenylimidazo[1,2-d][1,2,4]triazine [ACD/IUPAC Name]
8-(2-Fluorophényl)-5-méthyl-2-[(1-méthyl-1H-1,2,4-triazol-5-yl)méthoxy]-3-phénylimidazo[1,2-d][1,2,4]triazine [French] [ACD/IUPAC Name]
8-(2-Fluorphenyl)-5-methyl-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-3-phenylimidazo[1,2-d][1,2,4]triazin [German] [ACD/IUPAC Name]
Imidazo[1,2-d][1,2,4]triazine, 8-(2-fluorophenyl)-5-methyl-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-3-phenyl- [ACD/Index 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: 1.705
Molar Refractivity: 115.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.22
ACD/KOC (pH 5.5): 907.57
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.29
ACD/KOC (pH 7.4): 908.25
Polar Surface Area: 83 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 296.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-014  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.9061
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9548 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -13.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0544
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7632  (months      )
   Biowin4 (Primary Survey Model) :   3.2753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2428
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1807
 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):  2.25E-009 Pa (1.69E-011 mm Hg)
  Log Koa (Koawin est  ): 17.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+003 
       Octanol/air (Koa) model:  7.53E+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 = 210.2628 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  1.15E+007
      Log Koc:  7.061 

 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 = 2.395 (BCF = 248.5)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+012  hours   (5.955E+010 days)
    Half-Life from Model Lake : 1.559E+013  hours   (6.496E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000383        1.22         1000       
   Water     8.52            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.68            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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