ChemSpider 2D Image | 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium | C16H13O7

2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium

  • Molecular FormulaC16H13O7
  • Average mass317.270 Da
  • Monoisotopic mass317.065582 Da
  • ChemSpider ID390371

  • Charge - Charge

More details:

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

1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy- [ACD/Index Name]
2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium [ACD/IUPAC Name]
2-(3,4-Dihydroxy-5-méthoxyphényl)-3,5,7-trihydroxychroménium [French] [ACD/IUPAC Name]
Petunidin
13270-60-5 [RN]
1429-30-7 [RN]
2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1λ4-chromen-1-ylium
3,3',4',5,7-Pentahydroxy-5'-methoxy flavylium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08727 [DBID]
  • Miscellaneous

    • Chemical Class:

      An anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. ChEBI CHEBI:75318

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: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#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: 124 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-013  (Modified Grain method)
    Subcooled liquid VP: 2.96E-011 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):  1268
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.046E-017 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)         :   1.3504
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4210
   Biowin6 (MITI Non-Linear Model):   0.1389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9349
 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):  3.95E-009 Pa (2.96E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  760 
       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 = 288.4296 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.700 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.808E+004
      Log Koc:  4.257 

 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 = 0.621 (BCF = 4.175)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.48E+013  hours   (6.167E+011 days)
    Half-Life from Model Lake : 1.615E+014  hours   (6.728E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       6.31e-005       0.833        1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 677 hr

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