ChemSpider 2D Image | 9-(2-Naphthyl)-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1H)-one | C24H16O3

9-(2-Naphthyl)-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1H)-one

  • Molecular FormulaC24H16O3
  • Average mass352.382 Da
  • Monoisotopic mass352.109955 Da
  • ChemSpider ID1434652

More details:

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

9-(2-Naphthyl)-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1H)-on [German] [ACD/IUPAC Name]
9-(2-Naphthyl)-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1H)-one [ACD/IUPAC Name]
9-(2-Naphtyl)-2,3-dihydrocyclopenta[c]furo[3,2-g]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Cyclopenta[c]furo[3,2-g][1]benzopyran-4(1H)-one, 2,3-dihydro-9-(2-naphthalenyl)- [ACD/Index Name]
376381-43-0 [RN]
9-(2-naphthyl)-1,2,3-trihydrocyclopenta[2,1-c]furano[3,2-g]chromen-4-one
9-(naphthalen-2-yl)-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1H)-one
9-Naphthalen-2-yl-2,3-dihydro-1H-5,7-dioxa-dicyclopenta[a,g]naphthalen-4-one
MFCD02925644

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

ZINC02213809 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 597.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.1±26.8 °C
    Index of Refraction: 1.752
    Molar Refractivity: 104.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 5.93
    ACD/BCF (pH 5.5): 19040.00
    ACD/KOC (pH 5.5): 40269.10
    ACD/LogD (pH 7.4): 5.93
    ACD/BCF (pH 7.4): 19040.00
    ACD/KOC (pH 7.4): 40269.10
    Polar Surface Area: 39 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 255.0±5.0 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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.002709
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.455E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -6.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7540
   Biowin2 (Non-Linear Model)     :   0.8894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1489
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3064
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 12.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.9016 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  1.571E+006
      Log Koc:  6.196 

 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 = 4.020 (BCF = 1.047e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+005  hours   (6282 days)
    Half-Life from Model Lake : 1.645E+006  hours   (6.854E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.000474        0.0254       1000       
   Water     3.6             900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  62.7            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

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