ChemSpider 2D Image | Tri-O-methylgenistein | C18H16O5

Tri-O-methylgenistein

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID120192

More details:

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

1162-82-9 [RN]
4',5,7-Trimethoxyisoflavone
4H-1-Benzopyran-4-one, 5,7-dimethoxy-3-(4-methoxyphenyl)- [ACD/Index Name]
5,7-Dimethoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
5,7-Dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Diméthoxy-3-(4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
Genistein trimethyl ether
Tri-O-methylgenistein
3,3,5-trimethyl-2-(3-methylphenyl)hexan-2-ol
More...

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

KBio3_002722 [DBID]
SDCCGMLS-0066917.P001 [DBID]
SPBio_001686 [DBID]
Spectrum2_001703 [DBID]
Spectrum3_001841 [DBID]
ZINC00058170 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 225.5±30.2 °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: 3.23
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.93
ACD/KOC (pH 5.5): 1368.35
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.93
ACD/KOC (pH 7.4): 1368.35
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) =  3.75

 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):  6.512
       log Kow used: 3.75 (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]:  2.682E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -9.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.265
      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  ): 13.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  4.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.997 

 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 = 1.348 (BCF = 22.29)
       log Kow used: 3.75 (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:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       9.4e-005        0.776        1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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