ChemSpider 2D Image | Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate | C12H12O5

Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate

  • Molecular FormulaC12H12O5
  • Average mass236.221 Da
  • Monoisotopic mass236.068466 Da
  • ChemSpider ID2037350

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

1,3-Benzodioxole-5-propanoic acid, β-oxo-, ethyl ester [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
81581-27-3 [RN]
Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate [ACD/IUPAC Name]
Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-3-oxopropanoate
ethyl 3-(benzo[d][1,3]dioxol-6-yl)-3-oxopropanoate
Ethyl-3-(1,3-benzodioxol-5-yl)-3-oxopropanoat [German] [ACD/IUPAC Name]
[81581-27-3] [RN]
[81590-30-9] [RN]
3-Benzo[1,3]dioxol-5-yl-3-oxopropanoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02380225 [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: 358.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 197.5±15.9 °C
    Index of Refraction: 1.540
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.62
    ACD/KOC (pH 5.5): 237.37
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.61
    ACD/KOC (pH 7.4): 237.27
    Polar Surface Area: 62 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 185.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000232 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):  871.8
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -8.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0799
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0049
   Biowin6 (MITI Non-Linear Model):   0.9572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5382
 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):  0.0309 Pa (0.000232 mm Hg)
  Log Koa (Koawin est  ): 10.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-005 
       Octanol/air (Koa) model:  0.00982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00349 
       Mackay model           :  0.0077 
       Octanol/air (Koa) model:  0.44 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0233 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.87
      Log Koc:  1.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.179 (BCF = 0.6618)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.5E+007  hours   (1.042E+006 days)
    Half-Life from Model Lake : 2.727E+008  hours   (1.136E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000377        12.2         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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