ChemSpider 2D Image | Petunidin-3-O-beta-glucopyranoside | C22H23O12

Petunidin-3-O-β-glucopyranoside

  • Molecular FormulaC22H23O12
  • Average mass479.410 Da
  • Monoisotopic mass479.118408 Da
  • ChemSpider ID391784

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-chromeniumyl β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-chromeniumyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Petunidin-3-O-β-glucopyranoside
β-D-Glucopyranoside de 2-(3,4-dihydroxy-5-méthoxyphényl)-5,7-dihydroxy-3-chroméniumyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl [ACD/Index Name]
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl β-D-glucopyranoside
6988-81-4 [RN]
71991-88-3 [RN]
petunidin 3-glucoside
More...

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

C12139 [DBID]
  • Miscellaneous

    • Chemical Class:

      An anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue ChEBI CHEBI:31985

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 5
#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: 203 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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-022  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  1.403e+004
       log Kow used: -0.68 (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 Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.757E-027 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)         :   1.0547
   Biowin2 (Non-Linear Model)     :   0.4246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8902  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5366
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0420
 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):  5.68E-017 Pa (4.26E-019 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E+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 = 376.3954 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.460 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    :  985.4
      Log Koc:  2.994 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-027 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.314E+023  hours   (5.475E+021 days)
    Half-Life from Model Lake : 1.433E+024  hours   (5.972E+022 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       1.22e-006       0.541        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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