ChemSpider 2D Image | 5,7-Dimethoxy-6-(5-methoxy-6-methyl-4-oxo-4H-pyran-2-yl)-2-phenyl-4H-chromen-4-one | C24H20O7

5,7-Dimethoxy-6-(5-methoxy-6-methyl-4-oxo-4H-pyran-2-yl)-2-phenyl-4H-chromen-4-one

  • Molecular FormulaC24H20O7
  • Average mass420.411 Da
  • Monoisotopic mass420.120911 Da
  • ChemSpider ID8652616

More details:

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

4H-1-Benzopyran-4-one, 5,7-dimethoxy-6-(5-methoxy-6-methyl-4-oxo-4H-pyran-2-yl)-2-phenyl- [ACD/Index Name]
5,7-Dimethoxy-6-(5-methoxy-6-methyl-4-oxo-4H-pyran-2-yl)-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dimethoxy-6-(5-methoxy-6-methyl-4-oxo-4H-pyran-2-yl)-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Diméthoxy-6-(5-méthoxy-6-méthyl-4-oxo-4H-pyran-2-yl)-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
OPPOSITIN

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

Density: 1.4±0.1 g/cm3
Boiling Point: 697.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 301.8±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.64
ACD/KOC (pH 5.5): 1132.17
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.64
ACD/KOC (pH 7.4): 1132.17
Polar Surface Area: 80 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 310.0±5.0 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-012  (Modified Grain method)
    Subcooled liquid VP: 9.91E-010 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):  1.022
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1269 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 :   3.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.614E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -12.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3902
   Biowin2 (Non-Linear Model)     :   0.1014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0554  (months      )
   Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7479
 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):  1.32E-007 Pa (9.91E-010 mm Hg)
  Log Koa (Koawin est  ): 16.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.7 
       Octanol/air (Koa) model:  1.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.5048 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.565 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.287498 E-17 cm3/molecule-sec
      Half-Life =     0.063 Days (at 7E11 mol/cm3)
      Half-Life =      1.504 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.1
      Log Koc:  2.277 

 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 = 1.480 (BCF = 30.21)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.289E+011  hours   (1.37E+010 days)
    Half-Life from Model Lake : 3.588E+012  hours   (1.495E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       2.44e-005       0.53         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement