ChemSpider 2D Image | 4-(7-Hydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)phenyl beta-D-glycero-hexopyranoside | C21H22O9

4-(7-Hydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)phenyl β-D-glycero-hexopyranoside

  • Molecular FormulaC21H22O9
  • Average mass418.394 Da
  • Monoisotopic mass418.126373 Da
  • ChemSpider ID17460834

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

4-(7-Hydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)phenyl β-D-glycero-hexopyranoside [ACD/IUPAC Name]
4-(7-Hydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)phenyl-β-D-glycero-hexopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[4-(β-D-glycero-hexopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy- [ACD/Index Name]
β-D-glycéro-Hexopyranoside de 4-(7-hydroxy-4-oxo-3,4-dihydro-2H-chromén-2-yl)phényle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 746.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 265.9±26.4 °C
Index of Refraction: 1.670
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.49
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.40
Polar Surface Area: 146 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 78.0±3.0 dyne/cm
Molar Volume: 273.5±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-019  (Modified Grain method)
    Subcooled liquid VP: 3.32E-016 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):  4899
       log Kow used: 0.31 (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 :   4.59E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.900E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -22.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2224
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8234  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9239  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8650
   Biowin6 (MITI Non-Linear Model):   0.3649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6231
 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):  4.43E-014 Pa (3.32E-016 mm Hg)
  Log Koa (Koawin est  ): 23.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+007 
       Octanol/air (Koa) model:  2.67E+010 
   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 = 309.1900 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.907 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    :  26.67
      Log Koc:  1.426 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.609E+021  hours   (1.087E+020 days)
    Half-Life from Model Lake : 2.846E+022  hours   (1.186E+021 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       5.67e-008       0.83         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

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