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ChemSpider 2D Image | Aurantinidin | C15H11O6

Aurantinidin

  • Molecular FormulaC15H11O6
  • Average mass287.244 Da
  • Monoisotopic mass287.055023 Da
  • ChemSpider ID390278
  • Charge - Charge


More details:






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

1-Benzopyrylium, 3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
25041-66-1 [RN]
3,5,6,7-Tetrahydroxy-2-(4-hydroxyphenyl)chromenium [ACD/IUPAC Name]
3,5,6,7-Tetrahydroxy-2-(4-hydroxyphenyl)chromenium [German] [ACD/IUPAC Name]
3,5,6,7-Tétrahydroxy-2-(4-hydroxyphényl)chroménium [French] [ACD/IUPAC Name]
Aurantinidin
オーランチニジン [Japanese]

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

C08575 [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: 6
#H bond donors: 5
#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: 114 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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-015  (Modified Grain method)
    Subcooled liquid VP: 5.14E-013 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):  4500
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4072 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]:  2.369E-019 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)         :   1.3615
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2606  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6116
   Biowin6 (MITI Non-Linear Model):   0.3264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9191
 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):  6.85E-011 Pa (5.14E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E+004 
       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 = 405.3104 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.001 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.184998 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.050 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    :  768.5
      Log Koc:  2.886 

 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 = 0.283 (BCF = 1.917)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-019 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.189E+015  hours   (1.746E+014 days)
    Half-Life from Model Lake :  4.57E+016  hours   (1.904E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.12e-005       0.395        1000       
   Water     29              208          1000       
   Soil      70.9            416          1000       
   Sediment  0.0588          1.87e+003    0          
     Persistence Time: 410 hr




                    

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