ChemSpider 2D Image | Ethyl (1,3-benzodioxol-5-yloxy)acetate | C11H12O5

Ethyl (1,3-benzodioxol-5-yloxy)acetate

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID1255862

More details:

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

(1,3-Benzodioxol-5-yloxy)acétate d'éthyle [French] [ACD/IUPAC Name]
179110-57-7 [RN]
Acetic acid, 2-(1,3-benzodioxol-5-yloxy)-, ethyl ester [ACD/Index Name]
Ethyl (1,3-benzodioxol-5-yloxy)acetate [ACD/IUPAC Name]
ethyl 2-(1,3-benzodioxol-5-yloxy)acetate
ethyl 2-(2H-1,3-benzodioxol-5-yloxy)acetate
Ethyl-(1,3-benzodioxol-5-yloxy)acetat [German] [ACD/IUPAC Name]
acetic acid, (1,3-benzodioxol-5-yloxy), ethyl ester
acetic acid, (1,3-benzodioxol-5-yloxy)-, ethyl ester
ethyl 2-(2H-benzo[3,4-d]1,3-dioxolan-5-yloxy)acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 307.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 133.9±25.2 °C
    Index of Refraction: 1.529
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.84
    ACD/KOC (pH 5.5): 239.90
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.84
    ACD/KOC (pH 7.4): 239.90
    Polar Surface Area: 54 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 177.6±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000204  (Modified Grain method)
    Subcooled liquid VP: 0.000878 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):  460.6
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-009  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -6.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2107
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1181
   Biowin6 (MITI Non-Linear Model):   0.9810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1081
 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):  0.117 Pa (0.000878 mm Hg)
  Log Koa (Koawin est  ): 8.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000925 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.0085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6157 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.4
      Log Koc:  2.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.969 (BCF = 9.311)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+005  hours   (4406 days)
    Half-Life from Model Lake : 1.154E+006  hours   (4.808E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.0359          1.25         1000       
   Water     24              900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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