ChemSpider 2D Image | 2-Hydroxy-4-(5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl beta-L-allopyranoside | C23H24O12

2-Hydroxy-4-(5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl β-L-allopyranoside

  • Molecular FormulaC23H24O12
  • Average mass492.430 Da
  • Monoisotopic mass492.126770 Da
  • ChemSpider ID10145683

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Hydroxy-4-(5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl β-L-allopyranoside [ACD/IUPAC Name]
2-Hydroxy-4-(5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl-β-L-allopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[4-(β-L-allopyranosyloxy)-3-hydroxyphenyl]-5-hydroxy-6,7-dimethoxy- [ACD/Index Name]
β-L-Allopyranoside de 2-hydroxy-4-(5-hydroxy-6,7-diméthoxy-4-oxo-4H-chromén-2-yl)phényle [French] [ACD/IUPAC Name]
Cirsiliol-4'-monoglucoside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 813.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.0±3.0 kJ/mol
Flash Point: 281.1±27.8 °C
Index of Refraction: 1.676
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.38
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.67
Polar Surface Area: 185 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 80.1±3.0 dyne/cm
Molar Volume: 311.2±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-022  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  853
       log Kow used: -0.03 (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
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -25.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5668
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6000  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0110  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0718
   Biowin6 (MITI Non-Linear Model):   0.4134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2004
 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):  4.55E-017 Pa (3.41E-019 mm Hg)
  Log Koa (Koawin est  ): 25.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+010 
       Octanol/air (Koa) model:  1.52E+013 
   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 = 294.3900 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.160 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  459.3
      Log Koc:  2.662 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.531E+024  hours   (1.471E+023 days)
    Half-Life from Model Lake : 3.852E+025  hours   (1.605E+024 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       3.42e-008       0.654        1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

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