ChemSpider 2D Image | Ethyl 3,4-ethylenedioxybenzoylformate | C12H12O5

Ethyl 3,4-ethylenedioxybenzoylformate

  • Molecular FormulaC12H12O5
  • Average mass236.221 Da
  • Monoisotopic mass236.068466 Da
  • ChemSpider ID2039597

More details:

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

1,4-Benzodioxin-6-acetic acid, 2,3-dihydro-α-oxo-, ethyl ester [ACD/Index Name]
131030-47-2 [RN]
2,3-Dihydro-1,4-benzodioxin-6-yl(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-oxoacetate
Ethyl 2,3-dihydro-1,4-benzodioxin-6-yl(oxo)acetate [ACD/IUPAC Name]
Ethyl 3,4-ethylenedioxybenzoylformate
Ethyl-2,3-dihydro-1,4-benzodioxin-6-yl(oxo)acetat [German] [ACD/IUPAC Name]
MFCD06201701 [MDL number]
(2,3-dihydrobenzo[1,4]dioxin-6-yl)oxoacetic acid ethyl ester
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04218474 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      160 ° / 0.1 mm (509.8496 °C / 760 mmHg) Oakwood [023006]
      160 °C / 0.1 mm (509.8496 °C / 760 mmHg) Oakwood [023006]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 369.0±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 164.9±27.7 °C
Index of Refraction: 1.536
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.61
ACD/KOC (pH 5.5): 225.57
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.61
ACD/KOC (pH 7.4): 225.57
Polar Surface Area: 62 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 186.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  519.7
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  334.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.123E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -7.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0731
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8575
   Biowin6 (MITI Non-Linear Model):   0.8889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7841
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 9.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.00228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6339 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.31
      Log Koc:  1.308 

 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 = 0.863 (BCF = 7.3)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.18E+006  hours   (1.325E+005 days)
    Half-Life from Model Lake : 3.469E+007  hours   (1.445E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00268         7.87         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

Click to predict properties on the Chemicalize site


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