ChemSpider 2D Image | Methyl 5-[(1E)-3-methoxy-3-oxo-1-propen-1-yl]-3-methyl-2-furoate | C11H12O5

Methyl 5-[(1E)-3-methoxy-3-oxo-1-propen-1-yl]-3-methyl-2-furoate

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID12986671

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxylic acid, 5-[(1E)-3-methoxy-3-oxo-1-propen-1-yl]-3-methyl-, methyl ester [ACD/Index Name]
5-[(1E)-3-Méthoxy-3-oxo-1-propén-1-yl]-3-méthyl-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[(1E)-3-methoxy-3-oxo-1-propen-1-yl]-3-methyl-2-furoate [ACD/IUPAC Name]
methyl 5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-3-methylfuran-2-carboxylate
Methyl-5-[(1E)-3-methoxy-3-oxo-1-propen-1-yl]-3-methyl-2-furoat [German] [ACD/IUPAC Name]
209853-95-2 [RN]
2-furancarboxylic acid, 5-[(1E)-3-methoxy-3-oxo-1-propenyl]-3-methyl-, methyl ester
5-(2-Methoxycarbonyl-vinyl)-3-methyl-furan-2-carboxylic acid methyl ester
methyl (2E)-3-[5-(methoxycarbonyl)-4-methyl(2-furyl)]prop-2-enoate
methyl 5-(3-methoxy-3-oxoprop-1-en-1-yl)-3-methylfuran-2-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 335.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 156.9±27.9 °C
    Index of Refraction: 1.525
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.05
    ACD/KOC (pH 5.5): 434.83
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.05
    ACD/KOC (pH 7.4): 434.83
    Polar Surface Area: 66 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 187.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0069  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  840.7
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3928.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -5.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0438
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9136  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7955
   Biowin6 (MITI Non-Linear Model):   0.8128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4064
 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):  0.956 Pa (0.00717 mm Hg)
  Log Koa (Koawin est  ): 7.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-006 
       Octanol/air (Koa) model:  1.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000113 
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2468 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.9068 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.457 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.338 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.5
      Log Koc:  2.036 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.168E-001  L/mol-sec
  Kb Half-Life at pH 8:      68.707  days   
  Kb Half-Life at pH 7:       1.881  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.733 (BCF = 5.412)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.982E+004  hours   (1243 days)
    Half-Life from Model Lake : 3.254E+005  hours   (1.356E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.256           4.14         1000       
   Water     29.4            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 502 hr

    Click to predict properties on the Chemicalize site


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