ChemSpider 2D Image | Oenin | C23H25O12

Oenin

  • Molecular FormulaC23H25O12
  • Average mass493.437 Da
  • Monoisotopic mass493.134064 Da
  • ChemSpider ID391785
  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-chromeniumyl β-D-glucopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-chromeniumyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
enin
Malv-3-Glc
Malvidin 3-O-glucoside
Malvidin 3-O-β-D-glucopyranoside
malvidin glucoside
Malvidin-3-glucoside
malvidin-3-O-glucoside
malvidin-3-o-β-d-glucopyranoside
More...

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

C12140 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 192 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-022  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  6263
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0278e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.459E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0641
   Biowin2 (Non-Linear Model)     :   0.6977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6263
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0597
 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):  1.4E-016 Pa (1.05E-018 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 377.0850 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.423 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    :  433.1
      Log Koc:  2.637 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-026 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.014E+022  hours   (8.391E+020 days)
    Half-Life from Model Lake : 2.197E+023  hours   (9.153E+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       3.15e-006       0.54         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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