ChemSpider 2D Image | Ethyl 3,4-dimethoxybenzoylformate | C12H14O5

Ethyl 3,4-dimethoxybenzoylformate

  • Molecular FormulaC12H14O5
  • Average mass238.237 Da
  • Monoisotopic mass238.084122 Da
  • ChemSpider ID148897

More details:

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

(3,4-Diméthoxyphényl)(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
(3,4-Dimethoxyphenyl)(oxo)acetate ethyl ester
254-852-5 [EINECS]
2OVVR CO1 DO1 [WLN]
3,4-Dimethoxybenzoylformic acid ethyl ester
40233-98-5 [RN]
Benzeneacetic acid, 3,4-dimethoxy-α-oxo-, ethyl ester [ACD/Index Name]
Ethyl (3,4-dimethoxyphenyl)(oxo)acetate [ACD/IUPAC Name]
Ethyl 3,4-dimethoxybenzoylcarboxylate
Ethyl 3,4-dimethoxybenzoylformate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04255752 [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: 355.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 156.9±25.2 °C
    Index of Refraction: 1.502
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.24
    ACD/KOC (pH 5.5): 267.11
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.24
    ACD/KOC (pH 7.4): 267.11
    Polar Surface Area: 62 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 205.5±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000432 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):  1122
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  352.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -7.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0721
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8129
   Biowin6 (MITI Non-Linear Model):   0.8303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8650
 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):  0.0576 Pa (0.000432 mm Hg)
  Log Koa (Koawin est  ): 9.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-005 
       Octanol/air (Koa) model:  0.000399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00188 
       Mackay model           :  0.00415 
       Octanol/air (Koa) model:  0.0309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2775 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.29
      Log Koc:  1.262 

 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 = 0.552 (BCF = 3.564)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+006  hours   (5.865E+004 days)
    Half-Life from Model Lake : 1.536E+007  hours   (6.398E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.007           12.7         1000       
   Water     30.4            900          1000       
   Soil      69.5            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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