ChemSpider 2D Image | 4-(3-Hydroxy-4-methoxyphenyl)-7-methoxy-2-oxo-2H-chromen-5-yl beta-D-glucopyranoside | C23H24O11

4-(3-Hydroxy-4-methoxyphenyl)-7-methoxy-2-oxo-2H-chromen-5-yl β-D-glucopyranoside

  • Molecular FormulaC23H24O11
  • Average mass476.430 Da
  • Monoisotopic mass476.131866 Da
  • ChemSpider ID17250153
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2H-1-Benzopyran-2-one, 5-(β-D-glucopyranosyloxy)-4-(3-hydroxy-4-methoxyphenyl)-7-methoxy- [ACD/Index Name]
4-(3-Hydroxy-4-methoxyphenyl)-7-methoxy-2-oxo-2H-chromen-5-yl β-D-glucopyranoside [ACD/IUPAC Name]
4-(3-Hydroxy-4-methoxyphenyl)-7-methoxy-2-oxo-2H-chromen-5-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 4-(3-hydroxy-4-méthoxyphényl)-7-méthoxy-2-oxo-2H-chromén-5-yle [French] [ACD/IUPAC Name]
5-O-β-D-glucopyranosyl-7,4'-dimethoxy-3'-hydroxy-4-phenylcoumarin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 786.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.0±3.0 kJ/mol
Flash Point: 272.7±26.4 °C
Index of Refraction: 1.658
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 38.09
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 37.88
Polar Surface Area: 164 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 312.8±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) =  -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-022  (Modified Grain method)
    Subcooled liquid VP: 1.55E-018 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):  4.535e+004
       log Kow used: -1.93 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.93  (KowWin est)
  Log Kaw used:  -21.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5355
   Biowin2 (Non-Linear Model)     :   0.0881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8986  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7026
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5832
 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):  2.07E-016 Pa (1.55E-018 mm Hg)
  Log Koa (Koawin est  ): 19.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+010 
       Octanol/air (Koa) model:  6.65E+006 
   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 = 469.6636 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.397 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    29.970001 E-17 cm3/molecule-sec
      Half-Life =     0.038 Days (at 7E11 mol/cm3)
      Half-Life =     55.063 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    :  10
      Log Koc:  1.000 

 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: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.206E+020  hours   (5.023E+018 days)
    Half-Life from Model Lake : 1.315E+021  hours   (5.48E+019 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       0.000343        0.343        1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr




                    

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