ChemSpider 2D Image | 1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol | C22H22O11

1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol

  • Molecular FormulaC22H22O11
  • Average mass462.404 Da
  • Monoisotopic mass462.116211 Da
  • ChemSpider ID4530944

More details:






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

1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol [ACD/IUPAC Name]
1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol [German] [ACD/IUPAC Name]
1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-méthoxyphényl)-4-oxo-4H-chromén-8-yl]hexitol [French] [ACD/IUPAC Name]
Hexitol, 1,5-anhydro-1-C-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]- [ACD/Index Name]
301-16-6 [RN]
4H-1-Benzopyran-4-one, 8-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
4H-1-BENZOPYRAN-4-ONE,8-B-D-GLUCOPYRANOSYL-5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-
scoparin
Scoparine
Scoparoside

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

NSC167408 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 781.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.3±3.0 kJ/mol
Flash Point: 273.9±26.4 °C
Index of Refraction: 1.717
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 54.23
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.59
Polar Surface Area: 186 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 91.6±3.0 dyne/cm
Molar Volume: 280.3±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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  754.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-023  (Modified Grain method)
    Subcooled liquid VP: 3.82E-020 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):  4.762e+004
       log Kow used: -1.85 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -22.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0396
   Biowin2 (Non-Linear Model)     :   0.2678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0956  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0324  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8325
   Biowin6 (MITI Non-Linear Model):   0.1044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6953
 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):  5.09E-018 Pa (3.82E-020 mm Hg)
  Log Koa (Koawin est  ): 20.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E+011 
       Octanol/air (Koa) model:  2.4E+008 
   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 = 277.9174 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.710 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.455002 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.212 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    :  10.32
      Log Koc:  1.014 

 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: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.567E+021  hours   (1.486E+020 days)
    Half-Life from Model Lake : 3.891E+022  hours   (1.621E+021 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       0.000533        0.289        1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr




                    

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