ChemSpider 2D Image | Methyl 2-{[3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanoate | C21H20O7

Methyl 2-{[3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanoate

  • Molecular FormulaC21H20O7
  • Average mass384.379 Da
  • Monoisotopic mass384.120911 Da
  • ChemSpider ID4147442

More details:






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

2-{[3-(2,5-Diméthoxyphényl)-2-oxo-2H-chromén-7-yl]oxy}propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-{[3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanoate [ACD/IUPAC Name]
Methyl-2-{[3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-(2,5-dimethoxyphenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]-, methyl ester [ACD/Index Name]
2-[3-(2,5-Dimethoxy-phenyl)-2-oxo-2H-chromen-7-yloxy]-propionic acid methyl ester
864760-94-1 [RN]
AC1NLW7O
AGN-PC-0LKB5S
AKOS002259850
AKOS016315489
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 566.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 247.9±30.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 437.59
    ACD/KOC (pH 5.5): 2704.44
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 437.59
    ACD/KOC (pH 7.4): 2704.44
    Polar Surface Area: 80 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 304.7±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) =  3.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
        Subcooled liquid VP: 1.91E-008 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):  4.097
           log Kow used: 3.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.6049 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.44E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.432E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.48  (KowWin est)
      Log Kaw used:  -10.230  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.710
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3086
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4558  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9824  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8482
       Biowin6 (MITI Non-Linear Model):   0.7343
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5836
     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):  2.55E-006 Pa (1.91E-008 mm Hg)
      Log Koa (Koawin est  ): 13.710
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.18 
           Octanol/air (Koa) model:  12.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.977 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  74.4663 E-12 cm3/molecule-sec
          Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.724 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
          Half-Life =     0.045 Days (at 7E11 mol/cm3)
          Half-Life =      1.091 Hrs
       Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7523
          Log Koc:  3.876 
    
     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 = 1.978 (BCF = 95.02)
           log Kow used: 3.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.971E+008  hours   (3.321E+007 days)
        Half-Life from Model Lake : 8.696E+009  hours   (3.623E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.58  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.40  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       0.00069         0.829        1000       
       Water     11.8            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  0.813           8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

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