(2E)-4-{[2-(Methoxycarbonyl)-1-benzofuran-3-yl]amino}-4-oxo-2-butenoic acid

Molecular FormulaC₁₄H₁₁NO₆
Average mass289.240 Da
Monoisotopic mass289.058624 Da
ChemSpider ID1222037

- Double-bond stereo

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Names and Synonyms

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

(2E)-4-{[2-(Methoxycarbonyl)-1-benzofuran-3-yl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]

(2E)-4-{[2-(Methoxycarbonyl)-1-benzofuran-3-yl]amino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]

2-Benzofurancarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propen-1-yl]amino]-, 2-methyl ester [ACD/Index Name]

Acide (2E)-4-{[2-(méthoxycarbonyl)-1-benzofuran-3-yl]amino}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]

(2E)-3-{[2-(methoxycarbonyl)-1-benzofuran-3-yl]carbamoyl}prop-2-enoic acid

(E)-4-((2-(METHOXYCARBONYL)-1-BENZOFURAN-3-YL)AMINO)-4-OXO-2-BUTENOIC ACID

(E)-4-{[2-(methoxycarbonyl)-1-benzofuran-3-yl]amino}-4-oxo-2-butenoic acid

866039-83-0 [RN]

MFCD03787764 [MDL number]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.5±0.1 g/cm³
Boiling Point:	554.2±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	87.9±3.0 kJ/mol
Flash Point:	289.0±30.1 °C
Index of Refraction:	1.660
Molar Refractivity:	73.3±0.3 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.74
ACD/LogD (pH 5.5):	-0.80
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-1.82
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	106 Å²
Polarizability:	29.1±0.5 10^-24cm³
Surface Tension:	64.3±3.0 dyne/cm
Molar Volume:	198.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  422.3
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5260.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -15.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0669
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0106  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2504  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5488
   Biowin6 (MITI Non-Linear Model):   0.3098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0185
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.96E-006 Pa (2.22E-008 mm Hg)
  Log Koa (Koawin est  ): 17.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  3.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1743 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.1053 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.911 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.885 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.8
      Log Koc:  2.082 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+014  hours   (4.34E+012 days)
    Half-Life from Model Lake : 1.136E+015  hours   (4.734E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.09e-008       3.77         1000       
   Water     25.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 686 hr

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(2E)-4-{[2-(Methoxycarbonyl)-1-benzofuran-3-yl]amino}-4-oxo-2-butenoic acid

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