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Search term: MF = 'C_{24}H_{22}O_{6}'
ChemSpider 2D Image | 2-(2,4-Dimethoxyphenyl)-5-methyl-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromene-4,8(3H,9H)-dione | C24H22O6

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

  • Molecular FormulaC24H22O6
  • Average mass406.428 Da
  • Monoisotopic mass406.141632 Da
  • ChemSpider ID21363724

More details:

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

2-(2,4-Dimethoxyphenyl)-5-methyl-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromen-4,8(3H,9H)-dion [German] [ACD/IUPAC Name]
2-(2,4-Dimethoxyphenyl)-5-methyl-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromene-4,8(3H,9H)-dione [ACD/IUPAC Name]
2-(2,4-Diméthoxyphényl)-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, 2-(2,4-dimethoxyphenyl)-10,11-dihydro-5-methyl- [ACD/Index Name]
10-(2,4-Dimethoxy-phenyl)-7-methyl-2,3,9,10-tetrahydro-1H-5,11-dioxa-cyclopenta[c]phenanthrene-4,8-dione
1007695-97-7 [RN]
2-(2,4-dimethoxyphenyl)-5-methyl-9,10,11-trihydrochromano[8,7-e]cyclopenta[1,2-c]pyran-4,8-dione

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 647.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 281.7±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 107.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 899.64
    ACD/KOC (pH 5.5): 4530.25
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 899.64
    ACD/KOC (pH 7.4): 4530.25
    Polar Surface Area: 71 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 298.5±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.1E-010 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):  0.1565
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.124E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1855
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1695  (months      )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6945
   Biowin6 (MITI Non-Linear Model):   0.5188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2095
 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):  8.13E-008 Pa (6.1E-010 mm Hg)
  Log Koa (Koawin est  ): 16.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.9 
       Octanol/air (Koa) model:  3.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.6843 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.584 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.138E+004
      Log Koc:  4.497 

 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 = 2.294 (BCF = 196.6)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.975E+009  hours   (3.323E+008 days)
    Half-Life from Model Lake :   8.7E+010  hours   (3.625E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00108         0.23         1000       
   Water     6.84            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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