ChemSpider 2D Image | Ethyl 5-(1-piperazinyl)-1-benzofuran-2-carboxylate | C15H18N2O3

Ethyl 5-(1-piperazinyl)-1-benzofuran-2-carboxylate

  • Molecular FormulaC15H18N2O3
  • Average mass274.315 Da
  • Monoisotopic mass274.131744 Da
  • ChemSpider ID9441924

More details:

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

163521-20-8 [RN]
2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester [ACD/Index Name]
5-(1-Pipérazinyl)-1-benzofurane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Piperazin-1-yl-benzofuran-2-carboxylic acid ethyl ester
Ethyl 5-(1-piperazinyl)-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
Ethyl-5-(1-piperazinyl)-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
[163521-20-8] [RN]
1-(2-Ethoxycarbonylbenzofuran-5-yl)piperazine
183288-43-9 [RN]
5-(??????-1-???)????????????-2-????????????
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

163521-20-8, 765935-67-9 [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: 429.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.3±25.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 55 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 229.0±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-007  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  2473
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30236 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 :   9.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.824E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7397
   Biowin2 (Non-Linear Model)     :   0.8889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3498
   Biowin6 (MITI Non-Linear Model):   0.1001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8050
 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):  0.00131 Pa (9.81E-006 mm Hg)
  Log Koa (Koawin est  ): 11.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0765 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.2768 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.036E+004
      Log Koc:  4.015 

 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 = 0.970 (BCF = 9.327)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+008  hours   (4.28E+006 days)
    Half-Life from Model Lake : 1.121E+009  hours   (4.669E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       9.42e-005       1.17         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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