ChemSpider 2D Image | 3-(2-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2-methoxybenzoate | C25H20O6

3-(2-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2-methoxybenzoate

  • Molecular FormulaC25H20O6
  • Average mass416.423 Da
  • Monoisotopic mass416.125977 Da
  • ChemSpider ID1181653

More details:

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

2-Méthoxybenzoate de 3-(2-méthoxyphényl)-2-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2-methoxybenzoate [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl-2-methoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-, 3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 2-methoxybenzoate
2-Methoxy-benzoic acid 3-(2-methoxy-phenyl)-2-methyl-4-oxo-4H-chromen-7-yl ester
3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl 2-methoxybenzoate
610759-31-4 [RN]

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

ZINC01321685 [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: 605.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 262.6±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 113.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3240.90
    ACD/KOC (pH 5.5): 11337.81
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3240.90
    ACD/KOC (pH 7.4): 11337.81
    Polar Surface Area: 71 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 328.7±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.69  (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):  0.07658
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012372 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 :   4.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -10.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1260
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2223  (months      )
   Biowin4 (Primary Survey Model) :   3.6850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6120
   Biowin6 (MITI Non-Linear Model):   0.2955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1384
 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  ): 15.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4 
       Octanol/air (Koa) model:  2.37E+003 
   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 = 100.3324 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  5.907E+004
      Log Koc:  4.771 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.229E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.598  days   
  Kb Half-Life at pH 7:      35.982  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.517 (BCF = 329)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+009  hours   (1.055E+008 days)
    Half-Life from Model Lake : 2.761E+010  hours   (1.151E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000747        0.348        1000       
   Water     5.26            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  28.5            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

    Click to predict properties on the Chemicalize site


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