ChemSpider 2D Image | 3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)-4-oxatricyclo[4.3.1.0~3,7~]dec-8-en-2-one | C25H22O10

3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

  • Molecular FormulaC25H22O10
  • Average mass482.436 Da
  • Monoisotopic mass482.121307 Da
  • ChemSpider ID10752061

More details:






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

249-848-5 [EINECS]
29782-68-1 [RN]
3,6-Methanobenzofuran-7(6H)-one, 4-(3,4-dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one [ACD/IUPAC Name]
3-Hydroxy-10-(4-hydroxy-3-méthoxyphényl)-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromén-2-yl)-4-oxatricyclo[4.3.1.03,7]déc-8-én-2-one [French] [ACD/IUPAC Name]
Silidianin [INN]
Silydianin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 819.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.8±3.0 kJ/mol
Flash Point: 285.0±27.8 °C
Index of Refraction: 1.747
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.02
ACD/KOC (pH 5.5): 153.45
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 51.66
Polar Surface Area: 163 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 93.7±3.0 dyne/cm
Molar Volume: 287.9±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-020  (Modified Grain method)
    Subcooled liquid VP: 1.55E-017 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):  125.5
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1344.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.513E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -20.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8249
   Biowin2 (Non-Linear Model)     :   0.2722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0053  (months      )
   Biowin4 (Primary Survey Model) :   3.2783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4456
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4426
 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):  2.07E-015 Pa (1.55E-017 mm Hg)
  Log Koa (Koawin est  ): 21.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+009 
       Octanol/air (Koa) model:  2.09E+009 
   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 = 368.9572 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.873 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  24.68
      Log Koc:  1.392 

 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 = -0.234 (BCF = 0.5835)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.931E+018  hours   (3.721E+017 days)
    Half-Life from Model Lake : 9.742E+019  hours   (4.059E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000161        0.333        1000       
   Water     30.1            1.44e+003    1000       
   Soil      69.8            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.62e+003 hr




                    

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