ChemSpider 2D Image | Ethyl 3-methyl-1-benzofuran-2-carboxylate | C12H12O3

Ethyl 3-methyl-1-benzofuran-2-carboxylate

  • Molecular FormulaC12H12O3
  • Average mass204.222 Da
  • Monoisotopic mass204.078644 Da
  • ChemSpider ID1018025

More details:

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

22367-82-4 [RN]
2-Benzofurancarboxylic acid, 3-methyl-, ethyl ester [ACD/Index Name]
3-Méthyl-1-benzofurane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Methylbenzofuran-2-carboxylic acid ethyl ester
Ethyl 3-methyl-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-methyl-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
2-(Ethoxycarbonyl)-3-methylbenzofuran
2-Benzofurancarboxylicacid, 3-methyl-, ethyl ester
3 - Methylbenzofuran - 2 - carboxylic acid ethyl ester
3-methyl benzofuran-2-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/31840034 [DBID]
CCRIS 4693 [DBID]
ChemDiv3_015600 [DBID]
ZINC00978290 [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: 290.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 129.7±21.8 °C
    Index of Refraction: 1.565
    Molar Refractivity: 57.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 152.62
    ACD/KOC (pH 5.5): 1272.44
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 152.62
    ACD/KOC (pH 7.4): 1272.44
    Polar Surface Area: 39 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 177.0±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000442  (Modified Grain method)
    Subcooled liquid VP: 0.00145 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):  82.56
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -3.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8792
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5725
   Biowin6 (MITI Non-Linear Model):   0.5775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2009
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.193 Pa (0.00145 mm Hg)
  Log Koa (Koawin est  ): 6.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  1.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00056 
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.00014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8336 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.737 (BCF = 54.54)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      170.5  hours   (7.104 days)
    Half-Life from Model Lake :       1980  hours   (82.49 days)

 Removal In Wastewater Treatment:
    Total removal:               7.56  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.16  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            12.9         1000       
   Water     24.7            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.56            3.24e+003    0          
     Persistence Time: 464 hr

    Click to predict properties on the Chemicalize site


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