ChemSpider 2D Image | Isopropyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate | C15H18O4

Isopropyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID745560

More details:






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

3-Benzofurancarboxylic acid, 5-ethoxy-2-methyl-, 1-methylethyl ester [ACD/Index Name]
5-Éthoxy-2-méthyl-1-benzofurane-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Isopropyl-5-ethoxy-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
300674-00-4 [RN]
5-Ethoxy-2-methyl-benzofuran-3-carboxylic acid isopropyl ester
6237-87-2 [RN]
Isopropyl 5-ethoxy-2-methyl-1-benzo[b]furan-3-carboxylate
isopropyl 5-ethoxy-2-methylbenzofuran-3-carboxylate
methylethyl 5-ethoxy-2-methylbenzo[b]furan-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0002387.P001 [DBID]
CBMicro_002338 [DBID]
EU-0040866 [DBID]
ZINC00389365 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 352.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 167.3±26.5 °C
    Index of Refraction: 1.540
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 381.23
    ACD/KOC (pH 5.5): 2450.28
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 381.23
    ACD/KOC (pH 7.4): 2450.28
    Polar Surface Area: 49 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 234.4±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) =  4.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  349.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  114.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.77E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000134 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):  3.515
           log Kow used: 4.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.5053 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.16E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.738E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.40  (KowWin est)
      Log Kaw used:  -4.676  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.076
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9834
       Biowin2 (Non-Linear Model)     :   0.9980
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6267  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7068  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5368
       Biowin6 (MITI Non-Linear Model):   0.4446
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1493
     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):  0.0179 Pa (0.000134 mm Hg)
      Log Koa (Koawin est  ): 9.076
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000168 
           Octanol/air (Koa) model:  0.000292 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00603 
           Mackay model           :  0.0133 
           Octanol/air (Koa) model:  0.0229 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 137.5003 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.933 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00964 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2949
          Log Koc:  3.470 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
      Kb Half-Life at pH 8:     282.672  days   
      Kb Half-Life at pH 7:       7.739  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.689 (BCF = 489.2)
           log Kow used: 4.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1839  hours   (76.64 days)
        Half-Life from Model Lake :  2.02E+004  hours   (841.7 days)
    
     Removal In Wastewater Treatment:
        Total removal:              50.69  percent
        Total biodegradation:        0.48  percent
        Total sludge adsorption:    50.19  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0741          1.87         1000       
       Water     15.6            900          1000       
       Soil      74.9            1.8e+003     1000       
       Sediment  9.33            8.1e+003     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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