ChemSpider 2D Image | 2'-(3,4-Dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-5-methyl-3H,4'H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione | C26H20O9

2'-(3,4-Dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-5-methyl-3H,4'H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione

  • Molecular FormulaC26H20O9
  • Average mass476.432 Da
  • Monoisotopic mass476.110718 Da
  • ChemSpider ID9714958
  • Double-bond stereo - Double-bond stereo


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2'-(3,4-Dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-5-methyl-3H,4'H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione [ACD/IUPAC Name]
Spiro[furan-2(3H),3'(2'H)-[4H]furo[3,2-c]pyran]-3,4'-dione, 2'-(3,4-dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methyl- [ACD/Index Name]
Methylinoscavin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 747.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 258.1±26.4 °C
Index of Refraction: 1.726
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.54
ACD/KOC (pH 5.5): 212.71
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.27
ACD/KOC (pH 7.4): 208.04
Polar Surface Area: 132 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 82.7±5.0 dyne/cm
Molar Volume: 303.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-019  (Modified Grain method)
    Subcooled liquid VP: 8.89E-016 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):  62.57
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.89 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.073E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -22.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3024
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1456  (months      )
   Biowin4 (Primary Survey Model) :   3.3904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2798
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8052
 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):  1.19E-013 Pa (8.89E-016 mm Hg)
  Log Koa (Koawin est  ): 24.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+007 
       Octanol/air (Koa) model:  1.01E+012 
   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 = 372.2959 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 378.7559 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.685 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.333 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.787499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.837500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   152.977 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   139.408 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  6118
      Log Koc:  3.787 

 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 = 0.913 (BCF = 8.187)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+021  hours   (7.294E+019 days)
    Half-Life from Model Lake :  1.91E+022  hours   (7.957E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.15e-008       0.543        1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr




                    

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