ChemSpider 2D Image | Ethyl 4-[(1-benzofuran-2-ylcarbonyl)amino]benzoate | C18H15NO4

Ethyl 4-[(1-benzofuran-2-ylcarbonyl)amino]benzoate

  • Molecular FormulaC18H15NO4
  • Average mass309.316 Da
  • Monoisotopic mass309.100098 Da
  • ChemSpider ID594496

More details:

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

4-[(1-Benzofuran-2-ylcarbonyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-benzofuranylcarbonyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(1-benzofuran-2-ylcarbonyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(1-benzofuran-2-ylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
304889-38-1 [RN]
4-(benzofuran-2-carbonylamino)benzoic acid ethyl ester
4-[(Benzofuran-2-carbonyl)-amino]-benzoic acid ethyl ester
ethyl 4-(1-benzofuran-2-amido)benzoate
ethyl 4-(1-benzofuran-2-carbonylamino)benzoate
ethyl 4-(benzo[d]furan-2-ylcarbonylamino)benzoate

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

BAS 00838390 [DBID]
MLS000108086 [DBID]
SMR000104049 [DBID]
ZINC00048085 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 393.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 192.0±22.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 319.93
    ACD/KOC (pH 5.5): 2161.34
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 319.93
    ACD/KOC (pH 7.4): 2161.32
    Polar Surface Area: 69 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 239.6±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-010  (Modified Grain method)
    Subcooled liquid VP: 4.85E-008 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):  7.212
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.138E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3861
   Biowin6 (MITI Non-Linear Model):   0.1763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4724
 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):  6.47E-006 Pa (4.85E-008 mm Hg)
  Log Koa (Koawin est  ): 14.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  30.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6779 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1889
      Log Koc:  3.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.164 (BCF = 145.9)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+009  hours   (4.206E+007 days)
    Half-Life from Model Lake : 1.101E+010  hours   (4.589E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000195        6.47         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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