ChemSpider 2D Image | 2-(4-Methoxyphenyl)-5-methyl-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromene-4,8(3H,9H)-dione | C23H20O5

2-(4-Methoxyphenyl)-5-methyl-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromene-4,8(3H,9H)-dione

  • Molecular FormulaC23H20O5
  • Average mass376.402 Da
  • Monoisotopic mass376.131073 Da
  • ChemSpider ID21360197

More details:

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

2-(4-Methoxyphenyl)-5-methyl-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromen-4,8(3H,9H)-dion [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-5-methyl-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromene-4,8(3H,9H)-dione [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-5-méthyl-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromène-4,8(3H,9H)-dione [French] [ACD/IUPAC Name]
2H-Cyclopenta[d]benzo[1,2-b:3,4-b']dipyran-4,8(3H,9H)-dione, 10,11-dihydro-2-(4-methoxyphenyl)-5-methyl- [ACD/Index Name]
10-(4-Methoxy-phenyl)-7-methyl-2,3,9,10-tetrahydro-1H-5,11-dioxa-cyclopenta[c]phenanthrene-4,8-dione
951989-23-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 622.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 359.9±19.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 101.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1785.42
    ACD/KOC (pH 5.5): 7399.33
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1785.42
    ACD/KOC (pH 7.4): 7399.33
    Polar Surface Area: 62 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 59.9±5.0 dyne/cm
    Molar Volume: 276.8±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-011  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  0.281
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.609E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -9.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0678
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5964
   Biowin6 (MITI Non-Linear Model):   0.4304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4034
 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):  3.31E-007 Pa (2.48E-009 mm Hg)
  Log Koa (Koawin est  ): 14.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.3524 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9822
      Log Koc:  3.992 

 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 = 2.231 (BCF = 170.3)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.544E+008  hours   (1.893E+007 days)
    Half-Life from Model Lake : 4.957E+009  hours   (2.065E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00441         0.259        1000       
   Water     10.5            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  19.4            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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