ChemSpider 2D Image | flavylium | C15H11O

flavylium

  • Molecular FormulaC15H11O
  • Average mass207.247 Da
  • Monoisotopic mass207.080444 Da
  • ChemSpider ID128674

  • Charge - Charge

More details:

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

14051-53-7 [RN]
1-Benzopyrylium, 2-phenyl- [ACD/Index Name]
2-phenyl-1-benzopyrylium
2-Phenylchromenium [ACD/IUPAC Name]
2-Phenylchromenium [German] [ACD/IUPAC Name]
2-Phénylchroménium [French] [ACD/IUPAC Name]
Anthocyanidin [Wiki]
flavylium [Wiki]
11029-12-2 [RN]
1426787 [Beilstein]
More...

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

11029-12-2; 14051-53-7 [DBID]
C15549 [DBID]
CHEBI:36121 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2. ChEBI CHEBI:36121

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: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#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: 13 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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000404  (Modified Grain method)
    Subcooled liquid VP: 0.00125 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):  3.916
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13875 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-005 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)         :   0.7770
   Biowin2 (Non-Linear Model)     :   0.8659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7632  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1819
   Biowin6 (MITI Non-Linear Model):   0.0895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0483
 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):  0.167 Pa (0.00125 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00065 
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5289 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.053 Hrs
   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
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.941E+004
      Log Koc:  4.841 

 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 = 2.916 (BCF = 824.7)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      31.43  hours   (1.31 days)
    Half-Life from Model Lake :      463.6  hours   (19.32 days)

 Removal In Wastewater Treatment:
    Total removal:              66.24  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    65.18  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.304           3.13         1000       
   Water     19.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  11.8            3.24e+003    0          
     Persistence Time: 509 hr

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