ChemSpider 2D Image | 4-(1-Benzofuran-2-yl)-7,8-dihydrocyclopenta[g]chromen-2(6H)-one | C20H14O3

4-(1-Benzofuran-2-yl)-7,8-dihydrocyclopenta[g]chromen-2(6H)-one

  • Molecular FormulaC20H14O3
  • Average mass302.323 Da
  • Monoisotopic mass302.094299 Da
  • ChemSpider ID794280

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

4-(1-Benzofuran-2-yl)-7,8-dihydrocyclopenta[g]chromen-2(6H)-on [German] [ACD/IUPAC Name]
4-(1-Benzofuran-2-yl)-7,8-dihydrocyclopenta[g]chromen-2(6H)-one [ACD/IUPAC Name]
4-(1-Benzofuran-2-yl)-7,8-dihydrocyclopenta[g]chromén-2(6H)-one [French] [ACD/IUPAC Name]
Indeno[5,6-b]pyran-2(6H)-one, 4-(2-benzofuranyl)-7,8-dihydro- [ACD/Index Name]
4-(1-benzofuran-2-yl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
4-(1-benzofuran-2-yl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
4-(benzofuran-2-yl)-7,8-dihydrocyclopenta[g]chromen-2(6H)-one
4-benzo[d]furan-2-yl-6,7,8-trihydrocyclopenta[2,1-g]chromen-2-one
858770-61-3 [RN]
8-Benzofuran-2-yl-2,3-dihydro-1H-5-oxa-cyclopenta[b]naphthalen-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00491119 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 492.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.7±28.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 86.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3731.96
    ACD/KOC (pH 5.5): 12542.58
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3731.96
    ACD/KOC (pH 7.4): 12542.58
    Polar Surface Area: 39 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 225.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  1.73
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-008  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:  4.49  (KowWin est)
  Log Kaw used:  -6.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8871
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1285
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0972
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 10.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.00859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5811 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.042E+005
      Log Koc:  5.310 

 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 = 2.760 (BCF = 575.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.713E+004  hours   (1964 days)
    Half-Life from Model Lake : 5.143E+005  hours   (2.143E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0311          0.831        1000       
   Water     15              900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  11              8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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