ChemSpider 2D Image | Syringetin | C17H14O8

Syringetin

  • Molecular FormulaC17H14O8
  • Average mass346.288 Da
  • Monoisotopic mass346.068878 Da
  • ChemSpider ID4445230

More details:






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

3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one
3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(4-hydroxy-3,5-diméthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3',5'-O-Dimethylmyricetin
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)- [ACD/Index Name]
Syringetin [Wiki]
3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavone
3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone
3',5'-Dimethoxy-3,5,7,4'-tetrahydroxyflavone
More...

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

C11620 [DBID]
CHEBI:18215 [DBID]
  • Miscellaneous
    • Chemical Class:

      A dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. ChEBI CHEBI:18215

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

Density: 1.6±0.1 g/cm3
Boiling Point: 622.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 231.9±25.0 °C
Index of Refraction: 1.708
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 16.39
ACD/KOC (pH 5.5): 244.60
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.51
Polar Surface Area: 126 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 80.6±3.0 dyne/cm
Molar Volume: 217.5±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-015  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  1048
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.9 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 :   2.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.252E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -17.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4914
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7729
   Biowin6 (MITI Non-Linear Model):   0.5790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8123
 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):  2.91E-010 Pa (2.18E-012 mm Hg)
  Log Koa (Koawin est  ): 18.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+004 
       Octanol/air (Koa) model:  1.1E+006 
   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 = 240.7192 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 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    :  758.4
      Log Koc:  2.880 

 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 = -0.301 (BCF = 0.4998)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.908E+015  hours   (2.045E+014 days)
    Half-Life from Model Lake : 5.354E+016  hours   (2.231E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.62e-006       0.758        1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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