ChemSpider 2D Image | Azaleatin | C16H12O7

Azaleatin

  • Molecular FormulaC16H12O7
  • Average mass316.262 Da
  • Monoisotopic mass316.058289 Da
  • ChemSpider ID4444923

More details:






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

2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-3,7-dihydroxy-5-méthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy- [ACD/Index Name]
5-O-Methylquercetin
Azaleatin [Wiki]
Quercetin 5-methyl ether
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one
3,3',4',7-Tetrahydroxy-5-methoxyflavone
More...

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

C10022 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 657.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 250.2±25.0 °C
Index of Refraction: 1.741
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 17.76
ACD/KOC (pH 5.5): 266.18
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 33.19
Polar Surface Area: 116 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 88.3±3.0 dyne/cm
Molar Volume: 193.5±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  3127
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.622E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -18.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3738
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6748
   Biowin6 (MITI Non-Linear Model):   0.4909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6184
 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):  1.57E-009 Pa (1.18E-011 mm Hg)
  Log Koa (Koawin est  ): 20.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+003 
       Octanol/air (Koa) model:  3.66E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.8896 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   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    :  237.4
      Log Koc:  2.375 

 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 = -0.568 (BCF = 0.2707)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.494E+017  hours   (1.456E+016 days)
    Half-Life from Model Lake : 3.812E+018  hours   (1.588E+017 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       4.19e-009       0.76         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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