ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-5,5-dimethyl-11-phenyl-6,7-dihydro-5H,9H-furo[2,3-f]pyrano[2,3-h]chromen-9-one | C30H26O6

3-(3,4-Dimethoxyphenyl)-5,5-dimethyl-11-phenyl-6,7-dihydro-5H,9H-furo[2,3-f]pyrano[2,3-h]chromen-9-one

  • Molecular FormulaC30H26O6
  • Average mass482.524 Da
  • Monoisotopic mass482.172943 Da
  • ChemSpider ID17474190

More details:

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

3-(3,4-Dimethoxyphenyl)-5,5-dimethyl-11-phenyl-6,7-dihydro-5H,9H-furo[2,3-f]pyrano[2,3-h]chromen-9-on [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-5,5-dimethyl-11-phenyl-6,7-dihydro-5H,9H-furo[2,3-f]pyrano[2,3-h]chromen-9-one [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-5,5-diméthyl-11-phényl-6,7-dihydro-5H,9H-furo[2,3-f]pyrano[2,3-h]chromén-9-one [French] [ACD/IUPAC Name]
3-(3,4-dimethoxyphenyl)-5,5-dimethyl-11-phenyl-6,7-dihydrofuro[2,3-f]pyrano[2,3-h]chromen-9(5H)-one
939890-95-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 652.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.6±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 135.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.40
    ACD/LogD (pH 5.5): 6.38
    ACD/BCF (pH 5.5): 41608.09
    ACD/KOC (pH 5.5): 70467.77
    ACD/LogD (pH 7.4): 6.38
    ACD/BCF (pH 7.4): 41608.09
    ACD/KOC (pH 7.4): 70467.77
    Polar Surface Area: 67 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 385.8±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-015  (Modified Grain method)
    Subcooled liquid VP: 4.23E-012 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):  0.003804
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7439e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -10.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0866
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8337  (months      )
   Biowin4 (Primary Survey Model) :   3.3948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3195
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0665
 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):  5.64E-010 Pa (4.23E-012 mm Hg)
  Log Koa (Koawin est  ): 16.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E+003 
       Octanol/air (Koa) model:  2.23E+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 = 255.0733 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.9E+007
      Log Koc:  7.279 

 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 = 4.157 (BCF = 1.434e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.343E+009  hours   (9.761E+007 days)
    Half-Life from Model Lake : 2.556E+010  hours   (1.065E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.0058          0.524        1000       
   Water     2.24            1.44e+003    1000       
   Soil      34              2.88e+003    1000       
   Sediment  63.8            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement