ChemSpider 2D Image | Rhodionin | C21H20O11

Rhodionin

  • Molecular FormulaC21H20O11
  • Average mass448.377 Da
  • Monoisotopic mass448.100555 Da
  • ChemSpider ID10252127
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3,5,8-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-α-L-mannopyranoside [ACD/IUPAC Name]
3,5,8-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl-6-desoxy-α-L-mannopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-[(6-deoxy-α-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
6-Désoxy-α-L-mannopyranoside de 3,5,8-trihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
85571-15-9 [RN]
889FQ29409
Herbacetin 7-rhamnoside
Herbacetin-7-O-α-L-rhamnopyranoside
Rhodionin [Wiki]
[85571-15-9] [RN]
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 802.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 122.4±3.0 kJ/mol
    Flash Point: 284.4±27.8 °C
    Index of Refraction: 1.755
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 7
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.89
    ACD/LogD (pH 7.4): -0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.87
    Polar Surface Area: 186 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 104.7±3.0 dyne/cm
    Molar Volume: 258.0±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) =  -1.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  750.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  329.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.9E-023  (Modified Grain method)
        Subcooled liquid VP: 5.31E-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):  2.776e+005
           log Kow used: -1.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.9525e+005 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 :   6.00E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.038E-029 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.97  (KowWin est)
      Log Kaw used:  -17.610  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.640
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5670
       Biowin2 (Non-Linear Model)     :   0.0015
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1760  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9658  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6331
       Biowin6 (MITI Non-Linear Model):   0.0290
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2122
     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):  7.08E-018 Pa (5.31E-020 mm Hg)
      Log Koa (Koawin est  ): 15.640
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.24E+011 
           Octanol/air (Koa) model:  1.07E+003 
       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 = 420.5897 E-12 cm3/molecule-sec
          Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.310 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     6.325000 E-17 cm3/molecule-sec
          Half-Life =     0.181 Days (at 7E11 mol/cm3)
          Half-Life =      4.348 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    :  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: -1.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  6E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.066E+016  hours   (8.61E+014 days)
        Half-Life from Model Lake : 2.254E+017  hours   (9.392E+015 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       0.0697          0.535        1000       
       Water     46.9            360          1000       
       Soil      52.9            720          1000       
       Sediment  0.0859          3.24e+003    0          
         Persistence Time: 358 hr
    
    
    
    
                        

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