ChemSpider 2D Image | Quercetin | C15H10O7

Quercetin

  • Molecular FormulaC15H10O7
  • Average mass302.236 Da
  • Monoisotopic mass302.042664 Da
  • ChemSpider ID4444051

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

Quercetin [Wiki]
117-39-5 [RN]
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-3,5,7-trihydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
3 3' 4' 5 7-pentahydroxyflavone
3,3',4',5,7-pentahydroxyflavone
3,4',5,5',7-pentahydroxy-Flavone
4H-1-Benzopyran-4-one, 2- (3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1784/0075599 [DBID]
AI3-26018 [DBID]
AIDS000487 [DBID]
AIDS-000487 [DBID]
BAS 00649429 [DBID]
Bio1_000369 [DBID]
Bio1_000858 [DBID]
Bio1_001347 [DBID]
Bio2_000374 [DBID]
Bio2_000854 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 642.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 248.1±25.0 °C
Index of Refraction: 1.823
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 14.99
ACD/KOC (pH 5.5): 230.01
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.82
Polar Surface Area: 127 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 114.9±3.0 dyne/cm
Molar Volume: 168.0±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-015  (Modified Grain method)
    MP  (exp database):  316.5 deg C
    Subcooled liquid VP: 5.32E-012 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):  2472
       log Kow used: 1.48 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (16 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.02 mg/L
    Wat Sol (Exper. database match) =  60.00
       Exper. Ref:  SEIDELL,A (1941)

 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 :   6.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.488E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -18.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3644
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5851
   Biowin6 (MITI Non-Linear Model):   0.3811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6007
 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):  7.09E-010 Pa (5.32E-012 mm Hg)
  Log Koa (Koawin est  ): 20.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E+003 
       Octanol/air (Koa) model:  2.75E+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 = 239.2000 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 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    :  540.1
      Log Koc:  2.733 

 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 = -0.401 (BCF = 0.3969)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+017  hours   (6.426E+015 days)
    Half-Life from Model Lake : 1.682E+018  hours   (7.01E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.66e-007       0.761        1000       
   Water     29.4            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 650 hr




                    

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