ChemSpider 2D Image | 2-(4-Fluorophenyl)-12-(2-furyl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one | C22H15FN4O3

2-(4-Fluorophenyl)-12-(2-furyl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one

  • Molecular FormulaC22H15FN4O3
  • Average mass402.378 Da
  • Monoisotopic mass402.112823 Da
  • ChemSpider ID4084553

More details:

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

11H-[1]Benzopyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one, 2-(4-fluorophenyl)-12-(2-furanyl)-8,9,10,12-tetrahydro- [ACD/Index Name]
2-(4-Fluorophenyl)-12-(2-furyl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one [ACD/IUPAC Name]
2-(4-Fluorophényl)-12-(2-furyl)-8,9,10,12-tétrahydro-11H-chroméno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-12-(2-furyl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-on [German] [ACD/IUPAC Name]
2-(4-Fluoro-phenyl)-11-furan-2-yl-7,8,9,11-tetrahydro-6-oxa-1,3,3a,5-tetraaza-cyclopenta[a]anthracen-10-one
2-(4-fluorophenyl)-12-(furan-2-yl)-8,9,10,12-tetrahydro-11H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11-one
2-(4-fluorophenyl)-12-(furan-2-yl)-9,10-dihydro-8H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11(12H)-one
904262-44-8 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.769
    Molar Refractivity: 105.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 107.55
    ACD/KOC (pH 5.5): 990.47
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 107.55
    ACD/KOC (pH 7.4): 990.47
    Polar Surface Area: 83 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 62.4±7.0 dyne/cm
    Molar Volume: 253.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.5905
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5806 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.967E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -12.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0606
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7476  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0394
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5826
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  5.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.9451 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.773E+005
      Log Koc:  5.577 

 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 = 2.636 (BCF = 432.6)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.338E+010  hours   (2.224E+009 days)
    Half-Life from Model Lake : 5.824E+011  hours   (2.427E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       4.49e-005       0.463        1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.77            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

    Click to predict properties on the Chemicalize site


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