ChemSpider 2D Image | 2-Methoxyethyl 2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate | C18H22O5

2-Methoxyethyl 2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate

  • Molecular FormulaC18H22O5
  • Average mass318.364 Da
  • Monoisotopic mass318.146729 Da
  • ChemSpider ID1390793

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

2-Methoxyethyl 2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-methoxyethyl 2-methyl-5-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate
2-Methoxyethyl-2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-Méthyl-5-[(3-méthyl-2-butén-1-yl)oxy]-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl 2-methyl-5-((3-methylbut-2-en-1-yl)oxy)benzofuran-3-carboxylate
2-methoxyethyl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
2-methoxyethyl 2-methyl-5-(3-methylbut-2-enyloxy)benzo[b]furan-3-carboxylate
2-methyl-5-(3-methylbut-2-enoxy)benzofuran-3-carboxylic acid 2-methoxyethyl ester
2-Methyl-5-(3-methyl-but-2-enyloxy)-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000113005 [DBID]
SMR000108912 [DBID]
ZINC02106854 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 407.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.0±27.3 °C
    Index of Refraction: 1.542
    Molar Refractivity: 89.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1058.71
    ACD/KOC (pH 5.5): 5090.19
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1058.71
    ACD/KOC (pH 7.4): 5090.19
    Polar Surface Area: 58 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 283.3±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) =  4.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  403.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  144.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.05E-007  (Modified Grain method)
        Subcooled liquid VP: 6.66E-006 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):  1.287
           log Kow used: 4.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.1068 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.11E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.318E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.53  (KowWin est)
      Log Kaw used:  -6.343  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.873
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6094
       Biowin2 (Non-Linear Model)     :   0.8769
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4942  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6162  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5272
       Biowin6 (MITI Non-Linear Model):   0.2767
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0364
     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):  0.000888 Pa (6.66E-006 mm Hg)
      Log Koa (Koawin est  ): 10.873
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00338 
           Octanol/air (Koa) model:  0.0183 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.109 
           Mackay model           :  0.213 
           Octanol/air (Koa) model:  0.594 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 158.3878 E-12 cm3/molecule-sec
          Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.810 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
          Half-Life =     0.027 Days (at 7E11 mol/cm3)
          Half-Life =     38.378 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1857
          Log Koc:  3.269 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
      Kb Half-Life at pH 8:      97.540  days   
      Kb Half-Life at pH 7:       2.670  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.791 (BCF = 617.5)
           log Kow used: 4.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.412E+004  hours   (3922 days)
        Half-Life from Model Lake : 1.027E+006  hours   (4.279E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              57.60  percent
        Total biodegradation:        0.53  percent
        Total sludge adsorption:    57.07  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       0.0151          0.459        1000       
       Water     14.2            900          1000       
       Soil      74.4            1.8e+003     1000       
       Sediment  11.4            8.1e+003     0          
         Persistence Time: 1.28e+003 hr
    
    
    
    
                        

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