ChemSpider 2D Image | TAMARIXETIN | C16H12O7

TAMARIXETIN

  • Molecular FormulaC16H12O7
  • Average mass316.262 Da
  • Monoisotopic mass316.058289 Da
  • ChemSpider ID4445016

More details:






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

210-050-7 [EINECS]
3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(3-hydroxy-4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)- [ACD/Index Name]
4'-Methoxy-3,3',5,7-tetrahydroxy-flavone
4'-Methoxyquercetin
4'-O-Methyl quercetin
603-61-2 [RN]
73WRA8Z8M8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0324993 [DBID]
C10188 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 601.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 228.8±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: 2.42
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 26.38
    ACD/KOC (pH 5.5): 345.14
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 1.42
    ACD/KOC (pH 7.4): 18.54
    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) =  1.78
    
     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):  1122
           log Kow used: 1.78 (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 :   3.75E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.682E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.78  (KowWin est)
      Log Kaw used:  -15.814  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.594
          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  ): 17.594
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.91E+003 
           Octanol/air (Koa) model:  9.64E+004 
       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 = -0.166 (BCF = 0.6817)
           log Kow used: 1.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.777E+014  hours   (1.157E+013 days)
        Half-Life from Model Lake : 3.029E+015  hours   (1.262E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.09  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.99  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       4.47e-006       0.76         1000       
       Water     27.3            900          1000       
       Soil      72.6            1.8e+003     1000       
       Sediment  0.0841          8.1e+003     0          
         Persistence Time: 1.31e+003 hr
    
    
    
    
                        

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