ChemSpider 2D Image | Methyl 4-{[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]methyl}benzoate | C25H20O6

Methyl 4-{[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]methyl}benzoate

  • Molecular FormulaC25H20O6
  • Average mass416.423 Da
  • Monoisotopic mass416.125977 Da
  • ChemSpider ID1079410

More details:






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

4-{[(2-Méthyl-4-oxo-3-phénoxy-4H-chromén-7-yl)oxy]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2-methyl-4-oxo-3-phenoxy-4H-1-benzopyran-7-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]methyl}benzoat [German] [ACD/IUPAC Name]
329705-25-1 [RN]
4-(2-Methyl-4-oxo-3-phenoxy-4H-chromen-7-yloxymethyl)-benzoic acid methyl ester
methyl 4-(((2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy)methyl)benzoate
METHYL 4-[(2-METHYL-4-OXO-3-PHENOXYCHROMEN-7-YL)OXYMETHYL]BENZOATE
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yloxy)methyl]benzoate
MFCD02171060

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

ZINC01108018 [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: 568.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 246.5±30.2 °C
    Index of Refraction: 1.617
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10219.26
    ACD/KOC (pH 5.5): 25794.79
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10219.26
    ACD/KOC (pH 7.4): 25794.79
    Polar Surface Area: 71 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 325.2±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) =  5.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  539.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  231.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
        Subcooled liquid VP: 2.68E-009 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):  0.08552
           log Kow used: 5.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.012044 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.45E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.038E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.21  (KowWin est)
      Log Kaw used:  -9.413  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.623
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2541
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2443  (months      )
       Biowin4 (Primary Survey Model) :   3.6899  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5642
       Biowin6 (MITI Non-Linear Model):   0.2906
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0566
     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):  3.57E-007 Pa (2.68E-009 mm Hg)
      Log Koa (Koawin est  ): 14.623
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.4 
           Octanol/air (Koa) model:  103 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 244.5510 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.525 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
          Half-Life =     0.040 Days (at 7E11 mol/cm3)
          Half-Life =     58.030 Min
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.036E+004
          Log Koc:  4.781 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.608E-002  L/mol-sec
      Kb Half-Life at pH 8:     143.048  days   
      Kb Half-Life at pH 7:       3.916  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.474 (BCF = 297.8)
           log Kow used: 5.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.264E+008  hours   (5.268E+006 days)
        Half-Life from Model Lake : 1.379E+009  hours   (5.747E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              83.33  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    82.62  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       0.00615         0.503        1000       
       Water     6.65            1.44e+003    1000       
       Soil      61.5            2.88e+003    1000       
       Sediment  31.8            1.3e+004     0          
         Persistence Time: 2.81e+003 hr
    
    
    
    
                        

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