ChemSpider 2D Image | IN00357 | C25H20O10

IN00357

  • Molecular FormulaC25H20O10
  • Average mass480.420 Da
  • Monoisotopic mass480.105652 Da
  • ChemSpider ID4578204

More details:

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

3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-méthoxyphényl)-2-(hydroxyméthyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy- [ACD/Index Name]
IN00357
2,3-Dehydrosilybin
25166-14-7 [RN]
3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chromen-4-one
quercetin 3',4'-coniferyl

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

NCI60_016767 [DBID]
NSC648334 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 761.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 263.8±26.4 °C
Index of Refraction: 1.712
Molar Refractivity: 119.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 32.12
ACD/KOC (pH 5.5): 397.36
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 21.18
Polar Surface Area: 155 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 78.3±3.0 dyne/cm
Molar Volume: 305.2±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-022  (Modified Grain method)
    Subcooled liquid VP: 1.6E-018 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):  45.29
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9478 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 :   5.32E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -24.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7182
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8188  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8147
   Biowin6 (MITI Non-Linear Model):   0.4494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9195
 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):  2.13E-016 Pa (1.6E-018 mm Hg)
  Log Koa (Koawin est  ): 27.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+010 
       Octanol/air (Koa) model:  7.64E+014 
   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 = 276.5099 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.851 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  4746
      Log Koc:  3.676 

 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 = -0.013 (BCF = 0.9697)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.412E+023  hours   (1.005E+022 days)
    Half-Life from Model Lake : 2.632E+024  hours   (1.096E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       5.98e-008       0.177        1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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