ChemSpider 2D Image | Ethyl 5-methoxy-2-(1-pyrrolidinylmethyl)-1-benzofuran-3-carboxylate | C17H21NO4

Ethyl 5-methoxy-2-(1-pyrrolidinylmethyl)-1-benzofuran-3-carboxylate

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID612619

More details:






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

3-Benzofurancarboxylic acid, 5-methoxy-2-(1-pyrrolidinylmethyl)-, ethyl ester [ACD/Index Name]
5-Méthoxy-2-(1-pyrrolidinylméthyl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Methoxy-2-pyrrolidin-1-ylmethyl-benzofuran-3-carboxylic acid ethyl ester
Ethyl 5-methoxy-2-(1-pyrrolidinylmethyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-methoxy-2-(1-pyrrolidinylmethyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
309732-15-8 [RN]
AC1LDX19
AGN-PC-0JV5WN
ethyl 5-methoxy-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
ethyl 5-methoxy-2-(pyrrolidin-1-ylmethyl)benzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2241/0094366 [DBID]
AG-205/13765084 [DBID]
BAS 02282094 [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: 422.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.4±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.76
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 7.34
    ACD/KOC (pH 7.4): 62.95
    Polar Surface Area: 52 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 253.4±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) =  3.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  400.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  153.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.85E-007  (Modified Grain method)
        Subcooled liquid VP: 7.9E-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):  107
           log Kow used: 3.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  163.51 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.13E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.436E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.57  (KowWin est)
      Log Kaw used:  -8.335  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.905
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7040
       Biowin2 (Non-Linear Model)     :   0.9430
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3561  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4281  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3619
       Biowin6 (MITI Non-Linear Model):   0.1608
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7957
     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):  0.00105 Pa (7.9E-006 mm Hg)
      Log Koa (Koawin est  ): 11.905
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00285 
           Octanol/air (Koa) model:  0.197 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0933 
           Mackay model           :  0.186 
           Octanol/air (Koa) model:  0.94 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 146.8430 E-12 cm3/molecule-sec
          Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.874 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.002E+004
          Log Koc:  4.001 
    
     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 = 2.048 (BCF = 111.7)
           log Kow used: 3.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.024E+006  hours   (3.76E+005 days)
        Half-Life from Model Lake : 9.845E+007  hours   (4.102E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.72  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.53  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       0.000928        1.75         1000       
       Water     11.6            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  0.99            8.1e+003     0          
         Persistence Time: 1.83e+003 hr
    
    
    
    
                        

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