ChemSpider 2D Image | (2E)-4-{[4,5-Dimethyl-3-(propoxycarbonyl)-2-thienyl]amino}-4-oxo-2-butenoic acid | C14H17NO5S

(2E)-4-{[4,5-Dimethyl-3-(propoxycarbonyl)-2-thienyl]amino}-4-oxo-2-butenoic acid

  • Molecular FormulaC14H17NO5S
  • Average mass311.353 Da
  • Monoisotopic mass311.082733 Da
  • ChemSpider ID1382984
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-{[4,5-Dimethyl-3-(propoxycarbonyl)-2-thienyl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-{[4,5-Dimethyl-3-(propoxycarbonyl)-2-thienyl]amino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-{[4,5-Dimethyl-3-(propoxycarbonyl)-2-thienyl]amino}-4-oxobut-2-enoic acid
3-Thiophenecarboxylic acid, 2-[[(2E)-3-carboxy-1-oxo-2-propen-1-yl]amino]-4,5-dimethyl-, 3-propyl ester [ACD/Index Name]
Acide (2E)-4-{[4,5-diméthyl-3-(propoxycarbonyl)-2-thiényl]amino}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-4-{[4,5-dimethyl-3-(propoxycarbonyl)thiophen-2-yl]amino}-4-oxobut-2-enoic acid
(E)-4-((4,5-dimethyl-3-(propoxycarbonyl)thiophen-2-yl)amino)-4-oxobut-2-enoic acid
(E)-4-[(4,5-dimethyl-3-propoxycarbonylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
2-(3-Carboxy-acryloylamino)-4,5-dimethyl-thiophene-3-carboxylic acid propyl ester
4-{[4,5-Dimethyl-3-(propoxycarbonyl)-2-thienyl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 527.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 272.8±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.69
    ACD/LogD (pH 7.4): -0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 236.7±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) =  3.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  505.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
        Subcooled liquid VP: 2.04E-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):  13.52
           log Kow used: 3.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  548.02 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
           Thiophenes-acid
           Acrylamides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.14E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.879E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.39  (KowWin est)
      Log Kaw used:  -14.332  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.722
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1657
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8120  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0814  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6319
       Biowin6 (MITI Non-Linear Model):   0.3902
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2913
     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):  2.72E-006 Pa (2.04E-008 mm Hg)
      Log Koa (Koawin est  ): 17.722
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.1 
           Octanol/air (Koa) model:  1.29E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.976 
           Mackay model           :  0.989 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 210.8552 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 211.7862 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.609 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.606 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): 0.982 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  16.56
          Log Koc:  1.219 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
      Kb Half-Life at pH 8:     250.370  days   
      Kb Half-Life at pH 7:       6.855  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 3.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.062E+012  hours   (3.776E+011 days)
        Half-Life from Model Lake : 9.886E+013  hours   (4.119E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.76  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    10.60  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       1.24e-007       1.21         1000       
       Water     16.3            360          1000       
       Soil      83.2            720          1000       
       Sediment  0.578           3.24e+003    0          
         Persistence Time: 783 hr
    
    
    
    
                        

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