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ChemSpider 2D Image | 5-Methyl-2-(3,4,5-trimethoxyphenyl)-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromene-4,8(3H,9H)-dione | C25H24O7

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

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID21360713

More details:

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

2H-Cyclopenta[d]benzo[1,2-b:3,4-b']dipyran-4,8(3H,9H)-dione, 10,11-dihydro-5-methyl-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
5-Methyl-2-(3,4,5-trimethoxyphenyl)-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromen-4,8(3H,9H)-dion [German] [ACD/IUPAC Name]
5-Methyl-2-(3,4,5-trimethoxyphenyl)-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromene-4,8(3H,9H)-dione [ACD/IUPAC Name]
5-Méthyl-2-(3,4,5-triméthoxyphényl)-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromène-4,8(3H,9H)-dione [French] [ACD/IUPAC Name]
1010892-34-8 [RN]
7-Methyl-10-(3,4,5-trimethoxy-phenyl)-2,3,9,10-tetrahydro-1H-5,11-dioxa-cyclopenta[c]phenanthrene-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: 671.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 289.8±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 113.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 621.55
    ACD/KOC (pH 5.5): 3476.75
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 621.55
    ACD/KOC (pH 7.4): 3476.75
    Polar Surface Area: 80 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 59.0±5.0 dyne/cm
    Molar Volume: 320.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.3652
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.501E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -12.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3031
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0450  (months      )
   Biowin4 (Primary Survey Model) :   3.6647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7926
   Biowin6 (MITI Non-Linear Model):   0.6059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0156
 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):  1.99E-008 Pa (1.49E-010 mm Hg)
  Log Koa (Koawin est  ): 16.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  151 
       Octanol/air (Koa) model:  1.47E+004 
   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 = 290.5139 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.509 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.002E+005
      Log Koc:  5.001 

 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 = 1.792 (BCF = 62)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+011  hours   (5.825E+009 days)
    Half-Life from Model Lake : 1.525E+012  hours   (6.354E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000382        0.23         1000       
   Water     8.28            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.49            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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