ChemSpider 2D Image | 7-{1-[(2-Fluoro-4-biphenylyl)oxy]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine | C19H15FN4O

7-{1-[(2-Fluoro-4-biphenylyl)oxy]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC19H15FN4O
  • Average mass334.347 Da
  • Monoisotopic mass334.122986 Da
  • ChemSpider ID3460479

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-[1-[(2-fluoro[1,1'-biphenyl]-4-yl)oxy]ethyl]- [ACD/Index Name]
7-{1-[(2-Fluor-4-biphenylyl)oxy]ethyl}[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-{1-[(2-Fluoro-4-biphenylyl)oxy]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-{1-[(2-Fluoro-4-biphénylyl)oxy]éthyl}[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
2-fluoro[1,1'-biphenyl]-4-yl 1-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylethyl ether
477888-50-9 [RN]
7-(1-[(2-FLUORO[1,1'-BIPHENYL]-4-YL)OXY]ETHYL)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE
7-[1-({2-fluoro-[1,1'-biphenyl]-4-yl}oxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
7-{1-[(2-fluoro[1,1'-biphenyl]-4-yl)oxy]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine
MFCD02571328 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 94.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 435.13
    ACD/KOC (pH 5.5): 2693.56
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 435.14
    ACD/KOC (pH 7.4): 2693.61
    Polar Surface Area: 52 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 257.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-007 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):  2.499
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.634E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0384
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0172  (months      )
   Biowin4 (Primary Survey Model) :   3.4608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0111
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1361
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  33.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1128 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.259E+005
      Log Koc:  5.513 

 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 = 2.445 (BCF = 278.8)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.956E+008  hours   (2.065E+007 days)
    Half-Life from Model Lake : 5.407E+009  hours   (2.253E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       6.67e-005       7.11         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement