ChemSpider 2D Image | (2E)-4-Oxo-4-{[5-(2-thienyl)-1,3-thiazol-2-yl]amino}-2-butenoic acid | C11H8N2O3S2

(2E)-4-Oxo-4-{[5-(2-thienyl)-1,3-thiazol-2-yl]amino}-2-butenoic acid

  • Molecular FormulaC11H8N2O3S2
  • Average mass280.323 Da
  • Monoisotopic mass279.997620 Da
  • ChemSpider ID4645981
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-Oxo-4-{[5-(2-thienyl)-1,3-thiazol-2-yl]amino}-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-Oxo-4-{[5-(2-thienyl)-1,3-thiazol-2-yl]amino}-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-Oxo-4-{[5-(2-thienyl)-1,3-thiazol-2-yl]amino}but-2-enoic acid
2-Butenoic acid, 4-oxo-4-[[5-(2-thienyl)-2-thiazolyl]amino]-, (2E)- [ACD/Index Name]
Acide (2E)-4-oxo-4-{[5-(2-thiényl)-1,3-thiazol-2-yl]amino}-2-buténoïque [French] [ACD/IUPAC Name]
3-(5-Thiophene-2-yl-thiazol-2-ylcarbamoyl)-
3-(5-Thiophene-2-yl-thiazol-2-ylcarbamoyl)-acrylic acid
3-(5-THIOPHENE-2-YL-THIAZOL-2-YLCARBAMOYL)ACRYLIC ACID
832113-72-1 [RN]
MFCD05664169

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

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 181.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-011  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  44.81
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3014.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.042E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -16.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.9139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8901  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0343  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0738
 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):  1.23E-006 Pa (9.22E-009 mm Hg)
  Log Koa (Koawin est  ): 19.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  1.3E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9695 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  28.9005 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.441 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.26
      Log Koc:  1.882 

 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: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.169E+015  hours   (9.036E+013 days)
    Half-Life from Model Lake : 2.366E+016  hours   (9.858E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       1.13e-009       8.92         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.277           3.24e+003    0          
     Persistence Time: 774 hr




                    

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