ChemSpider 2D Image | 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl benzoate | C23H16O6

3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl benzoate

  • Molecular FormulaC23H16O6
  • Average mass388.370 Da
  • Monoisotopic mass388.094696 Da
  • ChemSpider ID1001150

More details:

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

3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl benzoate
4H-1-benzopyran-4-one, 7-(benzoyloxy)-3-(4-methoxyphenoxy)-
3-(4-methoxyphenoxy)-4-oxochromen-7-yl benzoate
302951-03-7 [RN]
Benzoic acid 3-(4-methoxy-phenoxy)-4-oxo-4H-chromen-7-yl ester

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

ZINC00940503 [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: 544.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 238.2±30.2 °C
    Index of Refraction: 1.634
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2803.67
    ACD/KOC (pH 5.5): 10220.64
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2803.67
    ACD/KOC (pH 7.4): 10220.64
    Polar Surface Area: 71 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 292.0±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-011  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  0.9836
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081053 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 :   2.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.151E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2675
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7091
   Biowin6 (MITI Non-Linear Model):   0.5127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0700
 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):  1.32E-006 Pa (9.89E-009 mm Hg)
  Log Koa (Koawin est  ): 13.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  3.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8404 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.98E+004
      Log Koc:  4.297 

 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 = 1.674 (BCF = 47.25)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.181E+007  hours   (1.742E+006 days)
    Half-Life from Model Lake : 4.561E+008  hours   (1.9E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.0197          2.28         1000       
   Water     11.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  4.18            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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