ChemSpider 2D Image | 3-{4-Methyl-2-oxo-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-3-yl}propanoic acid | C23H24O8

3-{4-Methyl-2-oxo-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-3-yl}propanoic acid

  • Molecular FormulaC23H24O8
  • Average mass428.432 Da
  • Monoisotopic mass428.147125 Da
  • ChemSpider ID1110644

More details:

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

2H-1-Benzopyran-3-propanoic acid, 4-methyl-2-oxo-7-[(3,4,5-trimethoxyphenyl)methoxy]- [ACD/Index Name]
3-{4-Methyl-2-oxo-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-3-yl}propanoic acid [ACD/IUPAC Name]
3-{4-Methyl-2-oxo-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-3-yl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{4-méthyl-2-oxo-7-[(3,4,5-triméthoxybenzyl)oxy]-2H-chromén-3-yl}propanoïque [French] [ACD/IUPAC Name]
3-[4-Methyl-2-oxo-7-(3,4,5-trimethoxy-benzyloxy)-2H-chromen-3-yl]-propionic acid
3-[4-methyl-2-oxo-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-3-yl]propanoic acid
3-{4-methyl-2-oxo-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-3-yl}propanoic acid
MFCD03146607

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 631.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 217.4±25.0 °C
    Index of Refraction: 1.571
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 13.58
    ACD/KOC (pH 5.5): 105.24
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.69
    Polar Surface Area: 101 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 338.5±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-010 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):  3.842
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2214 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.282E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3181
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5247  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1526  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8292
   Biowin6 (MITI Non-Linear Model):   0.6086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1560
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 17.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  1.61E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.3526 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.528E+004
      Log Koc:  4.184 

 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: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.257E+012  hours   (3.024E+011 days)
    Half-Life from Model Lake : 7.916E+013  hours   (3.299E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.61e-005       0.238        1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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