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Search term: MF = 'C_{29}H_{24}FN_{3}O_{4}'
ChemSpider 2D Image | 3-(4-Fluorophenyl)-5-methyl-6-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-7H-furo[3,2-g]chromen-7-one | C29H24FN3O4

3-(4-Fluorophenyl)-5-methyl-6-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC29H24FN3O4
  • Average mass497.517 Da
  • Monoisotopic mass497.175079 Da
  • ChemSpider ID17480712

More details:

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

3-(4-Fluorophenyl)-5-methyl-6-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
3-(4-Fluorophényl)-5-méthyl-6-{2-oxo-2-[4-(2-pyridinyl)-1-pipérazinyl]éthyl}-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-5-methyl-6-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 3-(4-fluorophenyl)-5-methyl-6-[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
3-(4-fluorophenyl)-5-methyl-6-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]furo[3,2-g]chromen-7-one
3-(4-Fluoro-phenyl)-5-methyl-6-[2-oxo-2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-furo[3,2-g]chromen-7-one
3-(4-fluorophenyl)-5-methyl-6-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-7H-furo[3,2-g]chromen-7-one
920474-35-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 737.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.6±3.0 kJ/mol
    Flash Point: 399.9±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 134.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 8.24
    ACD/KOC (pH 5.5): 33.27
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 156.61
    ACD/KOC (pH 7.4): 632.30
    Polar Surface Area: 76 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 372.7±3.0 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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-016  (Modified Grain method)
    Subcooled liquid VP: 3.09E-013 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):  0.04227
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -17.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2748
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3098  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1795
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5771
 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):  4.12E-011 Pa (3.09E-013 mm Hg)
  Log Koa (Koawin est  ): 22.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E+004 
       Octanol/air (Koa) model:  5.77E+009 
   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 = 142.0770 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  6.119E+006
      Log Koc:  6.787 

 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 = 3.127 (BCF = 1340)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+016  hours   (5.598E+014 days)
    Half-Life from Model Lake : 1.466E+017  hours   (6.107E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       9.27e-007       0.265        1000       
   Water     2.95            4.32e+003    1000       
   Soil      83.6            8.64e+003    1000       
   Sediment  13.4            3.89e+004    0          
     Persistence Time: 9.39e+003 hr

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