ChemSpider 2D Image | 1-(3,4-Dihydroxyphenyl)-3-[(2R,3R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-3-yl]-1-propanone | C23H26O11

1-(3,4-Dihydroxyphenyl)-3-[(2R,3R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-3-yl]-1-propanone

  • Molecular FormulaC23H26O11
  • Average mass478.446 Da
  • Monoisotopic mass478.147522 Da
  • ChemSpider ID8272142
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

1-(3,4-Dihydroxyphenyl)-3-[(2R,3R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-3-yl]-1-propanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydroxyphenyl)-3-[(2R,3R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-3-yl]-1-propanone [ACD/IUPAC Name]
1-(3,4-Dihydroxyphényl)-3-[(2R,3R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphényl)-7,8-dihydroxy-6-(hydroxyméthyl)hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-3-yl]-1-propanone [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 851.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.7±3.0 kJ/mol
Flash Point: 294.7±27.8 °C
Index of Refraction: 1.653
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 103.93
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 78.29
Polar Surface Area: 186 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 77.3±3.0 dyne/cm
Molar Volume: 315.5±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-022  (Modified Grain method)
    Subcooled liquid VP: 6.92E-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):  4046
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.959E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -33.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4239
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4137
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1688
 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):  9.23E-017 Pa (6.92E-019 mm Hg)
  Log Koa (Koawin est  ): 33.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E+010 
       Octanol/air (Koa) model:  1.12E+021 
   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 = 183.2362 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   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    :  14.19
      Log Koc:  1.152 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.619E+032  hours   (1.091E+031 days)
    Half-Life from Model Lake : 2.857E+033  hours   (1.19E+032 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.67e-016       1.4          1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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