ChemSpider 2D Image | 2-{[3-(3,4-Dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoic acid | C21H20O7

2-{[3-(3,4-Dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoic acid

  • Molecular FormulaC21H20O7
  • Average mass384.379 Da
  • Monoisotopic mass384.120911 Da
  • ChemSpider ID2712683

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

2-{[3-(3,4-Dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoic acid [ACD/IUPAC Name]
2-{[3-(3,4-Dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}propansäure [German] [ACD/IUPAC Name]
Acide 2-{[3-(3,4-diméthoxyphényl)-2-méthyl-4-oxo-4H-chromén-7-yl]oxy}propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
(2R)-2-[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropanoic acid
2-((3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl)oxy)propanoic acid
2-[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropanoic acid
2-[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yloxy]propanoic acid
637749-54-3 [RN]
AC1MRO4S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_005255 [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: 573.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 201.9±23.6 °C
    Index of Refraction: 1.586
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.43
    ACD/LogD (pH 7.4): -0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 297.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-011  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  10.68
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2744 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -13.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1717
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9650  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6487
   Biowin6 (MITI Non-Linear Model):   0.3512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2863
 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):  6.92E-007 Pa (5.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  2.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.8580 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2733
      Log Koc:  3.437 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+012  hours   (5.84E+010 days)
    Half-Life from Model Lake : 1.529E+013  hours   (6.371E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       1.56e-006       0.289        1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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