ChemSpider 2D Image | 4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl 3,4,5-trimethoxybenzoate | C24H20O7

4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC24H20O7
  • Average mass420.411 Da
  • Monoisotopic mass420.120911 Da
  • ChemSpider ID1090978

More details:

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

3,4,5-Triméthoxybenzoate de 4-méthyl-6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
(4-methyl-6-oxobenzo[c]chromen-3-yl) 3,4,5-trimethoxybenzoate
3,4,5-Trimethoxy-benzoic acid 4-methyl-6-oxo-6H-benzo[c]chromen-3-yl ester
4-methyl-6-oxobenzo[c]chromen-3-yl 3,4,5-trimethoxybenzoate
670242-10-1 [RN]
AC1LP4LZ
AGN-PC-0K3BD6
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 569.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 247.1±27.4 °C
    Index of Refraction: 1.605
    Molar Refractivity: 112.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5929.79
    ACD/KOC (pH 5.5): 17471.63
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5929.79
    ACD/KOC (pH 7.4): 17471.63
    Polar Surface Area: 80 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 325.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.1055
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.131E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -10.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3462
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8430
   Biowin6 (MITI Non-Linear Model):   0.6401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3399
 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):  4.67E-008 Pa (3.5E-010 mm Hg)
  Log Koa (Koawin est  ): 13.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.3 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9525 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 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    :  4.819E+004
      Log Koc:  4.683 

 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 = 2.209 (BCF = 161.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.94E+008  hours   (2.058E+007 days)
    Half-Life from Model Lake : 5.389E+009  hours   (2.246E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.042           2.65         1000       
   Water     13.6            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  1.91            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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