(2E)-4-Oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-butenoic acid

Molecular FormulaC₁₃H₁₀N₂O₃S
Average mass274.295 Da
Monoisotopic mass274.041199 Da
ChemSpider ID617504

- Double-bond stereo

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Names and Synonyms

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

(2E)-4-Oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-butenoic acid [ACD/IUPAC Name]

(2E)-4-Oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-butensäure [German] [ACD/IUPAC Name]

2-Butenoic acid, 4-oxo-4-[(4-phenyl-2-thiazolyl)amino]-, (2E)- [ACD/Index Name]

Acide (2E)-4-oxo-4-[(4-phényl-1,3-thiazol-2-yl)amino]-2-buténoïque [French] [ACD/IUPAC Name]

(2E)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]prop-2-enoic acid

(2E)-3-[N-(4-phenyl(1,3-thiazol-2-yl))carbamoyl]prop-2-enoic acid

(2E)-4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoic acid

(E)-4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-butenoic acid

(E)-4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoic acid

2-Butenoic acid, 4-oxo-4-((4-phenylthiazol-2-yl)amino)-

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

Gas Chromatography
- Retention Index (Kovats):
  
  2558 (estimated with error: 89) NIST Spectra mainlib_270149

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:	1.680
Molar Refractivity:	72.5±0.3 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.26
ACD/LogD (pH 5.5):	-0.79
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-2.17
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	108 Å²
Polarizability:	28.7±0.5 10^-24cm³
Surface Tension:	67.8±3.0 dyne/cm
Molar Volume:	191.8±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  34.06
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1181.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -16.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0279
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9254  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0479  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2656
   Biowin6 (MITI Non-Linear Model):   0.0695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0465
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 19.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  1.07E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8010 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  15.7320 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    8.159 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.6
      Log Koc:  2.148 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+015  hours   (4.856E+013 days)
    Half-Life from Model Lake : 1.271E+016  hours   (5.298E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       1.46e-009       16.4         1000       
   Water     16.6            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.382           3.24e+003    0          
     Persistence Time: 778 hr

Click to predict properties on the Chemicalize site

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(2E)-4-Oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-butenoic acid

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