ChemSpider 2D Image | Ethyl (2E)-4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)amino]-4-oxo-2-butenoate | C13H16N2O4S

Ethyl (2E)-4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)amino]-4-oxo-2-butenoate

  • Molecular FormulaC13H16N2O4S
  • Average mass296.342 Da
  • Monoisotopic mass296.083069 Da
  • ChemSpider ID1693807

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-[(3-Carbamoyl-4,5-diméthyl-2-thiényl)amino]-4-oxo-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[3-(aminocarbonyl)-4,5-dimethyl-2-thienyl]amino]-4-oxo-, ethyl ester, (2E)- [ACD/Index Name]
ethyl (2E)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]prop-2-enoate
Ethyl (2E)-4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)amino]-4-oxo-2-butenoate [ACD/IUPAC Name]
Ethyl (2E)-4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)amino]-4-oxobut-2-enoate
Ethyl-(2E)-4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)amino]-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
(E)-ethyl 4-((3-carbamoyl-4,5-dimethylthiophen-2-yl)amino)-4-oxobut-2-enoate
2-Butenoic acid, 4-[[3-(aminocarbonyl)-4,5-dimethyl-2-thienyl]amino]-4-oxo-, ethyl ester [ACD/Index Name]
314284-20-3 [RN]
ethyl (2E)-3-[N-(3-carbamoyl-4,5-dimethyl(2-thienyl))carbamoyl]prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0042748.P001 [DBID]
ZINC02942517 [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: 452.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.4±28.7 °C
    Index of Refraction: 1.604
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.89
    ACD/KOC (pH 5.5): 152.73
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.89
    ACD/KOC (pH 7.4): 152.67
    Polar Surface Area: 127 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 226.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-011  (Modified Grain method)
    Subcooled liquid VP: 7.38E-009 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):  211.2
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6852.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -12.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3103
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9229  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5726
   Biowin6 (MITI Non-Linear Model):   0.3338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0720
 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):  9.84E-007 Pa (7.38E-009 mm Hg)
  Log Koa (Koawin est  ): 15.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05 
       Octanol/air (Koa) model:  265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.8427 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 211.7737 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.95
      Log Koc:  1.504 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.131E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.643  days   
  Kb Half-Life at pH 7:       1.031  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.910 (BCF = 8.128)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.612E+011  hours   (1.505E+010 days)
    Half-Life from Model Lake : 3.941E+012  hours   (1.642E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       4.62e-006       1.21         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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