ChemSpider 2D Image | 8-Methoxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-one | C24H20O6

8-Methoxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-one

  • Molecular FormulaC24H20O6
  • Average mass404.412 Da
  • Monoisotopic mass404.125977 Da
  • ChemSpider ID2963991

More details:

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

6H-Dibenzo[b,d]pyran-6-one, 8-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl- [ACD/Index Name]
8-Methoxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
8-Methoxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
8-Méthoxy-3-[2-(4-méthoxyphényl)-2-oxoéthoxy]-4-méthyl-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
370583-07-6 [RN]
8-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one
8-Methoxy-3-[2-(4-methoxy-phenyl)-2-oxo-ethoxy]-4-methyl-benzo[c]chromen-6-one
AC1MVJ3I
AGN-PC-0KZB4A
AKOS016390370
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04029287 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 270.5±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2340.31
    ACD/KOC (pH 5.5): 8980.94
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2340.31
    ACD/KOC (pH 7.4): 8980.94
    Polar Surface Area: 71 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 317.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-012  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  0.1814
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058577 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.134E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1864
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1740  (months      )
   Biowin4 (Primary Survey Model) :   3.6338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7218
   Biowin6 (MITI Non-Linear Model):   0.4887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2137
 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):  5.75E-008 Pa (4.31E-010 mm Hg)
  Log Koa (Koawin est  ): 14.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.2 
       Octanol/air (Koa) model:  25.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5687 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.138E+004
      Log Koc:  4.497 

 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 = 1.246 (BCF = 17.62)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+009  hours   (5.089E+007 days)
    Half-Life from Model Lake : 1.332E+010  hours   (5.552E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0136          4.98         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.11            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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