ChemSpider 2D Image | (3Z,5S)-5-Hydroxy-4-(4-hydroxyphenyl)-2-oxo-5,6-dihydro-2H-1-benzoxocin-9-yl beta-D-glucopyranoside | C23H24O10

(3Z,5S)-5-Hydroxy-4-(4-hydroxyphenyl)-2-oxo-5,6-dihydro-2H-1-benzoxocin-9-yl β-D-glucopyranoside

  • Molecular FormulaC23H24O10
  • Average mass460.431 Da
  • Monoisotopic mass460.136932 Da
  • ChemSpider ID4946558

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3Z,5S)-5-Hydroxy-4-(4-hydroxyphenyl)-2-oxo-5,6-dihydro-2H-1-benzoxocin-9-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3Z,5S)-5-Hydroxy-4-(4-hydroxyphenyl)-2-oxo-5,6-dihydro-2H-1-benzoxocin-9-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2H-1-Benzoxocin-2-one, 9-(β-D-glucopyranosyloxy)-5,6-dihydro-5-hydroxy-4-(4-hydroxyphenyl)-, (3Z,5S)- [ACD/Index Name]
β-D-Glucopyranoside de (3Z,5S)-5-hydroxy-4-(4-hydroxyphényl)-2-oxo-5,6-dihydro-2H-1-benzoxocin-9-yle [French] [ACD/IUPAC Name]
(3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
126589-95-5 [RN]
2H-1-BENZOXOCIN-2-ONE,9-(B-D-GLUCOPYRANOSYLOXY)-5,6-DIHYDRO-5-HYDROXY-4-(4-HYDROXYPHENYL)-,(5S)-
Specioside B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 783.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 272.8±26.4 °C
Index of Refraction: 1.682
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.88
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.84
Polar Surface Area: 166 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 81.8±3.0 dyne/cm
Molar Volume: 297.2±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) =  -1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-022  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  1.142e+005
       log Kow used: -1.60 (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:
       Acrylates
       Phenols
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.60  (KowWin est)
  Log Kaw used:  -20.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9173
   Biowin2 (Non-Linear Model)     :   0.5470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1608  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7604
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7048
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.01E-017 Pa (4.51E-019 mm Hg)
  Log Koa (Koawin est  ): 18.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+010 
       Octanol/air (Koa) model:  9.93E+005 
   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 = 391.4967 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.671 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.837502 E-17 cm3/molecule-sec
      Half-Life =     0.061 Days (at 7E11 mol/cm3)
      Half-Life =      1.460 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    :  81.41
      Log Koc:  1.911 

 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: -1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.265E+018  hours   (3.444E+017 days)
    Half-Life from Model Lake : 9.017E+019  hours   (3.757E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0137          0.452        1000       
   Water     40.8            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0747          3.24e+003    0          
     Persistence Time: 506 hr

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