ChemSpider 2D Image | 7-O-methylafromosin | C18H16O5

7-O-methylafromosin

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID600069

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

4',6,7-Trimethoxyisoflavone
4H-1-Benzopyran-4-one, 6,7-dimethoxy-3-(4-methoxyphenyl)- [ACD/Index Name]
6,7-Dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
6,7-Dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
6,7-Diméthoxy-3-(4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
798-61-8 [RN]
7-O-methylafromosin
2649-64-1 [RN]
4',6,7-trimethoxy-isoflavone
4,6,7-TRIMETHOXYISOFLAVONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DivK1c_006911 [DBID]
KBio1_001855 [DBID]
SpecPlus_000815 [DBID]
ZINC00057640 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 487.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 216.7±28.8 °C
    Index of Refraction: 1.585
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.08
    ACD/KOC (pH 5.5): 1033.15
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.08
    ACD/KOC (pH 7.4): 1033.15
    Polar Surface Area: 54 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 251.3±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) =  3.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  430.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  173.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
        Subcooled liquid VP: 1.47E-006 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):  17.99
           log Kow used: 3.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.48323 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.48E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.708E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.23  (KowWin est)
      Log Kaw used:  -9.515  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.745
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1333
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2540  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6834  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7384
       Biowin6 (MITI Non-Linear Model):   0.6085
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2714
     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):  0.000196 Pa (1.47E-006 mm Hg)
      Log Koa (Koawin est  ): 12.745
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0153 
           Octanol/air (Koa) model:  1.36 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.356 
           Mackay model           :  0.55 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 232.9038 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.551 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
       Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.072E+004
          Log Koc:  4.030 
    
     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 = 0.950 (BCF = 8.916)
           log Kow used: 3.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.383E+008  hours   (5.764E+006 days)
        Half-Life from Model Lake : 1.509E+009  hours   (6.288E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.20  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     8.05  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       9.66e-005       0.776        1000       
       Water     12.2            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  0.467           8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

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