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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