ChemSpider 2D Image | 2-Methoxyethyl 2-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-1-benzofuran-3-carboxylate | C22H20O6

2-Methoxyethyl 2-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-1-benzofuran-3-carboxylate

  • Molecular FormulaC22H20O6
  • Average mass380.391 Da
  • Monoisotopic mass380.125977 Da
  • ChemSpider ID1408601

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methoxyethyl 2-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-methoxyethyl 2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-benzofuran-3-carboxylate
2-Methoxyethyl-2-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-Méthyl-5-{[(2E)-3-phényl-2-propenoyl]oxy}-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-, 2-methoxyethyl ester [ACD/Index Name]
(E)-2-methoxyethyl 5-(cinnamoyloxy)-2-methylbenzofuran-3-carboxylate
2-methoxyethyl 2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxy-1-benzofuran-3-carboxylate
2-Methyl-5-(3-phenyl-acryloyloxy)-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
3-[(2-methoxyethyl)oxycarbonyl]-2-methylbenzo[b]furan-5-yl (2E)-3-phenylprop-2-enoate
618389-94-9 [RN]

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

ZINC02146985 [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: 512.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.6±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1122.11
    ACD/KOC (pH 5.5): 5306.58
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1122.11
    ACD/KOC (pH 7.4): 5306.58
    Polar Surface Area: 75 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 306.4±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-009  (Modified Grain method)
    Subcooled liquid VP: 2.03E-007 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):  0.9923
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.971E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7502
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4882
   Biowin6 (MITI Non-Linear Model):   0.1874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1691
 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):  2.71E-005 Pa (2.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  6.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.8 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0825 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.7425 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.726 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.580 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]
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9159
      Log Koc:  3.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.193  days   
  Kb Half-Life at pH 7:       1.073  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.555 (BCF = 359.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.921E+007  hours   (2.884E+006 days)
    Half-Life from Model Lake :  7.55E+008  hours   (3.146E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.000722        4.51         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.28            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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