ChemSpider 2D Image | (2E)-4-{[3,5-Bis(methoxycarbonyl)phenyl]amino}-4-oxo-2-butenoic acid | C14H13NO7

(2E)-4-{[3,5-Bis(methoxycarbonyl)phenyl]amino}-4-oxo-2-butenoic acid

  • Molecular FormulaC14H13NO7
  • Average mass307.255 Da
  • Monoisotopic mass307.069214 Da
  • ChemSpider ID1618187

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-{[3,5-Bis(methoxycarbonyl)phenyl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-{[3,5-Bis(methoxycarbonyl)phenyl]amino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-{[3,5-bis(methoxycarbonyl)phenyl]amino}-4-oxobut-2-enoic acid
1,3-Benzenedicarboxylic acid, 5-[[(2E)-3-carboxy-1-oxo-2-propen-1-yl]amino]-, 1,3-dimethyl ester [ACD/Index Name]
Acide (2E)-4-{[3,5-bis(méthoxycarbonyl)phényl]amino}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-{N-[3,5-bis(methoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid
(E)-4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
329049-84-5 [RN]
MFCD01243801

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

    Density: 1.4±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: 1.599
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): -1.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 219.6±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-010  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  378.8
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43211 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 :   6.32E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.261E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -16.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2325
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1110  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4534  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8312
   Biowin6 (MITI Non-Linear Model):   0.7358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2062
 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):  8.48E-006 Pa (6.36E-008 mm Hg)
  Log Koa (Koawin est  ): 18.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  4.99E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9510 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  10.8820 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.075 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   11.795 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): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.289E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.755  days   
  Kb Half-Life at pH 7:     127.552  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+015  hours   (6.766E+013 days)
    Half-Life from Model Lake : 1.771E+016  hours   (7.381E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       2.54e-010       23.8         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 677 hr

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