ChemSpider 2D Image | (2E)-4-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-oxo-2-butenoic acid | C11H12N2O5S

(2E)-4-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-oxo-2-butenoic acid

  • Molecular FormulaC11H12N2O5S
  • Average mass284.288 Da
  • Monoisotopic mass284.046692 Da
  • ChemSpider ID790435

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[(2E)-3-carboxy-1-oxo-2-propen-1-yl]amino]-4-methyl-, 5-ethyl ester [ACD/Index Name]
Acide (2E)-4-{[5-(éthoxycarbonyl)-4-méthyl-1,3-thiazol-2-yl]amino}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}prop-2-enoic acid
(2E)-4-([5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino)-4-oxo-2-butenoic acid
(2E)-4-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-oxobut-2-enoic acid
(E)-4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
2-(3-Carboxy-acryloylamino)-4-methyl-thiazole-5-carboxylic acid ethyl ester
352688-29-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12163068 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 197.1±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-010  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  172
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42077 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 :   1.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -17.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1239
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9467  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1890  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6216
   Biowin6 (MITI Non-Linear Model):   0.4009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0544
 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):  7.65E-006 Pa (5.74E-008 mm Hg)
  Log Koa (Koawin est  ): 19.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  1.12E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6267 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  11.5577 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.007 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   11.105 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): 0.952 (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 :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.678E+015  hours   (4.033E+014 days)
    Half-Life from Model Lake : 1.056E+017  hours   (4.399E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       4.16e-011       22.4         1000       
   Water     20.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 737 hr

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