ChemSpider 2D Image | (2R,3S,10S)-10-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromen-8-one | C24H20O10

(2R,3S,10S)-10-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromen-8-one

  • Molecular FormulaC24H20O10
  • Average mass468.410 Da
  • Monoisotopic mass468.105652 Da
  • ChemSpider ID8109940
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R,3S,10S)-10-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromen-8-on [German] [ACD/IUPAC Name]
(2R,3S,10S)-10-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromen-8-one [ACD/IUPAC Name]
(2R,3S,10S)-10-(3,4-Dihydroxyphényl)-3,5-dihydroxy-2-(3,4,5-trihydroxyphényl)-3,4,9,10-tétrahydro-2H,8H-pyrano[2,3-f]chromén-8-one [French] [ACD/IUPAC Name]
2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one, 10-(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, (2R,3S,10S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 788.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 275.5±26.4 °C
Index of Refraction: 1.773
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 72.56
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 67.71
Polar Surface Area: 177 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 98.9±3.0 dyne/cm
Molar Volume: 277.6±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-023  (Modified Grain method)
    Subcooled liquid VP: 7.16E-020 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):  3895
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -29.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3025
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7800  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3869
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6203
 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):  9.55E-018 Pa (7.16E-020 mm Hg)
  Log Koa (Koawin est  ): 30.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E+011 
       Octanol/air (Koa) model:  5.81E+017 
   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 = 576.8608 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.350 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.462500 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.002 Hrs
   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    :  2361
      Log Koc:  3.373 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.743E+028  hours   (1.143E+027 days)
    Half-Life from Model Lake : 2.992E+029  hours   (1.247E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.88e-011       0.308        1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 594 hr




                    

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