ChemSpider 2D Image | 7-{[2-(6-Fluoro-2-pyridinyl)-1H-imidazol-1-yl]methyl}-2-methyl-8-propyl[1,2,4]triazolo[1,5-c]pyrimidine | C18H18FN7

7-{[2-(6-Fluoro-2-pyridinyl)-1H-imidazol-1-yl]methyl}-2-methyl-8-propyl[1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC18H18FN7
  • Average mass351.381 Da
  • Monoisotopic mass351.160767 Da
  • ChemSpider ID9568905

More details:

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

[1,2,4]Triazolo[1,5-c]pyrimidine, 7-[[2-(6-fluoro-2-pyridinyl)-1H-imidazol-1-yl]methyl]-2-methyl-8-propyl- [ACD/Index Name]
7-{[2-(6-Fluor-2-pyridinyl)-1H-imidazol-1-yl]methyl}-2-methyl-8-propyl[1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
7-{[2-(6-Fluoro-2-pyridinyl)-1H-imidazol-1-yl]methyl}-2-methyl-8-propyl[1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
7-{[2-(6-Fluoro-2-pyridinyl)-1H-imidazol-1-yl]méthyl}-2-méthyl-8-propyl[1,2,4]triazolo[1,5-c]pyrimidine [French] [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: 1.696
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.05
ACD/KOC (pH 5.5): 275.42
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.20
ACD/KOC (pH 7.4): 277.66
Polar Surface Area: 74 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 254.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 3.07E-009 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):  14.03
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.327E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2750
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6518  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1984  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3202
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3501
 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):  4.09E-007 Pa (3.07E-009 mm Hg)
  Log Koa (Koawin est  ): 16.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33 
       Octanol/air (Koa) model:  6.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8347 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.635E+005
      Log Koc:  5.421 

 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 = 1.677 (BCF = 47.57)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.544E+011  hours   (3.976E+010 days)
    Half-Life from Model Lake : 1.041E+013  hours   (4.338E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.02e-006       4.6          1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.74e+003 hr

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