ChemSpider 2D Image | (2R,3R)-2-[(2R,3S)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one | C24H20O10

(2R,3R)-2-[(2R,3S)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC24H20O10
  • Average mass468.410 Da
  • Monoisotopic mass468.105652 Da
  • ChemSpider ID16737028

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R)-2-[(2R,3S)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2R,3R)-2-[(2R,3S)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2R,3R)-2-[(2R,3S)-2-(3,4-Dihydroxyphényl)-7-hydroxy-3-(hydroxyméthyl)-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-trihydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
251-720-9 [EINECS]
4H-1-Benzopyran-4-one, 2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-(hydroxymethyl)-5-benzofuranyl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)- [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: 812.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 284.4±27.8 °C
Index of Refraction: 1.762
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.34
ACD/KOC (pH 5.5): 232.48
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 74.46
Polar Surface Area: 177 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 95.4±3.0 dyne/cm
Molar Volume: 280.0±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-022  (Modified Grain method)
    Subcooled liquid VP: 6.42E-019 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):  177.9
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.904E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -27.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7464
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5603
   Biowin6 (MITI Non-Linear Model):   0.2424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8516
 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):  8.56E-017 Pa (6.42E-019 mm Hg)
  Log Koa (Koawin est  ): 29.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+010 
       Octanol/air (Koa) model:  4.49E+016 
   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 = 268.6114 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.670 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4557
      Log Koc:  3.659 

 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 = -0.940 (BCF = 0.1148)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+026  hours   (9.462E+024 days)
    Half-Life from Model Lake : 2.477E+027  hours   (1.032E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.28e-010       0.956        1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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