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ChemSpider 2D Image | Ethyl 3-{7-[(3-methoxybenzyl)oxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate | C23H24O6

Ethyl 3-{7-[(3-methoxybenzyl)oxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

  • Molecular FormulaC23H24O6
  • Average mass396.433 Da
  • Monoisotopic mass396.157288 Da
  • ChemSpider ID1094640

More details:






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

2H-1-Benzopyran-3-propanoic acid, 7-[(3-methoxyphenyl)methoxy]-4-methyl-2-oxo-, ethyl ester [ACD/Index Name]
3-{7-[(3-Méthoxybenzyl)oxy]-4-méthyl-2-oxo-2H-chromén-3-yl}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{7-[(3-methoxybenzyl)oxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate [ACD/IUPAC Name]
Ethyl-3-{7-[(3-methoxybenzyl)oxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoat [German] [ACD/IUPAC Name]
3-[7-(3-Methoxy-benzyloxy)-4-methyl-2-oxo-2H-chromen-3-yl]-propionic acid ethyl ester
694498-99-2 [RN]
AC1LPEMR
AGN-PC-0K3DWL
AKOS016379260
CHEMBL559533
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01130721 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 562.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 244.1±30.2 °C
    Index of Refraction: 1.559
    Molar Refractivity: 107.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3164.70
    ACD/KOC (pH 5.5): 11146.35
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3164.70
    ACD/KOC (pH 7.4): 11146.35
    Polar Surface Area: 71 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 332.4±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) =  5.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  523.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.32E-011  (Modified Grain method)
        Subcooled liquid VP: 6.99E-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):  0.1731
           log Kow used: 5.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.031837 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.02E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.603E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.00  (KowWin est)
      Log Kaw used:  -9.083  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.083
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1710
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4873  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8879  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7620
       Biowin6 (MITI Non-Linear Model):   0.6641
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6997
     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):  9.32E-007 Pa (6.99E-009 mm Hg)
      Log Koa (Koawin est  ): 14.083
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.22 
           Octanol/air (Koa) model:  29.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.991 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 122.6146 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.047 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): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.478E+004
          Log Koc:  4.170 
    
     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 = 3.150 (BCF = 1412)
           log Kow used: 5.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.771E+007  hours   (2.405E+006 days)
        Half-Life from Model Lake : 6.296E+008  hours   (2.623E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.70  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.02  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       0.00648         0.27         1000       
       Water     10.7            900          1000       
       Soil      64.8            1.8e+003     1000       
       Sediment  24.5            8.1e+003     0          
         Persistence Time: 1.58e+003 hr
    
    
    
    
                        

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