ChemSpider 2D Image | Methyl 4-{[(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]methyl}benzoate | C24H20O6

Methyl 4-{[(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]methyl}benzoate

  • Molecular FormulaC24H20O6
  • Average mass404.412 Da
  • Monoisotopic mass404.125977 Da
  • ChemSpider ID2200547

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

4-{[(8-Méthoxy-4-méthyl-6-oxo-6H-benzo[c]chromén-3-yl)oxy]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(8-methoxy-4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]methyl}benzoat [German] [ACD/IUPAC Name]
384365-30-4 [RN]
4-(8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yloxymethyl)-benzoic acid methyl ester
METHYL 4-[({8-METHOXY-4-METHYL-6-OXO-6H-BENZO[C]CHROMEN-3-YL}OXY)METHYL]BENZOATE
METHYL 4-[({8-METHOXY-4-METHYL-6-OXOBENZO[C]CHROMEN-3-YL}OXY)METHYL]BENZOATE
methyl 4-[(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxymethyl]benzoate
methyl 4-[(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yloxy)methyl]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04029748 [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: 601.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 261.9±31.5 °C
    Index of Refraction: 1.612
    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: 6.09
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7386.71
    ACD/KOC (pH 5.5): 20446.94
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7386.71
    ACD/KOC (pH 7.4): 20446.94
    Polar Surface Area: 71 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 316.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-012  (Modified Grain method)
    Subcooled liquid VP: 7.17E-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):  0.05349
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.233E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -9.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2219
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6475
   Biowin6 (MITI Non-Linear Model):   0.4233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1387
 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):  9.56E-008 Pa (7.17E-010 mm Hg)
  Log Koa (Koawin est  ): 13.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3348 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.725E+004
      Log Koc:  4.435 

 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 = 2.564 (BCF = 366.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.31E+008  hours   (5.457E+006 days)
    Half-Life from Model Lake : 1.429E+009  hours   (5.953E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0766          7.48         1000       
   Water     12.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  5               8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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