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

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

  • Molecular FormulaC24H20O10
  • Average mass468.410 Da
  • Monoisotopic mass468.105652 Da
  • ChemSpider ID8131880

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R,8R,9S)-4-(3,4-Dihydroxyphenyl)-5,9-dihydroxy-8-(3,4,5-trihydroxyphenyl)-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromen-2-on [German] [ACD/IUPAC Name]
(4R,8R,9S)-4-(3,4-Dihydroxyphenyl)-5,9-dihydroxy-8-(3,4,5-trihydroxyphenyl)-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromen-2-one [ACD/IUPAC Name]
(4R,8R,9S)-4-(3,4-Dihydroxyphényl)-5,9-dihydroxy-8-(3,4,5-trihydroxyphényl)-3,4,9,10-tétrahydro-2H,8H-pyrano[2,3-f]chromén-2-one [French] [ACD/IUPAC Name]
2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 4-(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-5,9-dihydroxy-8-(3,4,5-trihydroxyphenyl)-, (4R,8R,9S)- [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: 776.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 271.6±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): 0.97
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 80.54
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 73.98
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 :   Incomplete
   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]:
  Can Not Estimate (can not calculate HenryLC)

 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 (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E+011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 621.2224 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.397 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287506 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 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    :  2588
      Log Koc:  3.413 

 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:  3.07E-027 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.128E+023  hours   (1.72E+022 days)
    Half-Life from Model Lake : 4.503E+024  hours   (1.876E+023 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       2.58e-006       0.116        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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