ChemSpider 2D Image | MFCD03424791 | C11H10O5

MFCD03424791

  • Molecular FormulaC11H10O5
  • Average mass222.194 Da
  • Monoisotopic mass222.052826 Da
  • ChemSpider ID2037351

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

1,3-Benzodioxole-5-propanoic acid, β-oxo-, methyl ester [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-3-oxopropanoate de méthyle [French] [ACD/IUPAC Name]
3-benzo[1,3]dioxol-5-yl-3-oxo-propionic acid methyl ester
54011-33-5 [RN]
Methyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate [ACD/IUPAC Name]
methyl 3-(benzo[d][1,3]dioxol-5-yl)-3-oxopropanoate
Methyl-3-(1,3-benzodioxol-5-yl)-3-oxopropanoat [German] [ACD/IUPAC Name]
MFCD03424791
3-benzo[1,3]dioxol-5-yl-3-oxopropanoic acid methyl ester
3-Benzo[1,3]dioxol-5-yl-3-oxo-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02575891 [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: 346.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 195.1±15.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.15
    ACD/KOC (pH 5.5): 127.68
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.14
    ACD/KOC (pH 7.4): 127.62
    Polar Surface Area: 62 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 168.6±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) =  1.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  327.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  97.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.93E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000456 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):  2725
           log Kow used: 1.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1013.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.71E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.581E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.28  (KowWin est)
      Log Kaw used:  -8.955  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.235
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0866
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7096  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8881  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9972
       Biowin6 (MITI Non-Linear Model):   0.9561
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5122
     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):  0.0608 Pa (0.000456 mm Hg)
      Log Koa (Koawin est  ): 10.235
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.93E-005 
           Octanol/air (Koa) model:  0.00422 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00178 
           Mackay model           :  0.00393 
           Octanol/air (Koa) model:  0.252 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.5792 E-12 cm3/molecule-sec
          Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.556 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00286 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
      Kb Half-Life at pH 8:      14.063  days   
      Kb Half-Life at pH 7:     140.631  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = -0.557 (BCF = 0.2771)
           log Kow used: 1.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.22E+007  hours   (1.342E+006 days)
        Half-Life from Model Lake : 3.513E+008  hours   (1.464E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  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       0.000331        13.1         1000       
       Water     36.8            900          1000       
       Soil      63.1            1.8e+003     1000       
       Sediment  0.0841          8.1e+003     0          
         Persistence Time: 1.12e+003 hr
    
    
    
    
                        

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