ChemSpider 2D Image | 4-{[(2E,5Z)-3-Methyl-4-oxo-5-(2-thienylmethylene)-1,3-thiazolidin-2-ylidene]amino}benzoic acid | C16H12N2O3S2

4-{[(2E,5Z)-3-Methyl-4-oxo-5-(2-thienylmethylene)-1,3-thiazolidin-2-ylidene]amino}benzoic acid

  • Molecular FormulaC16H12N2O3S2
  • Average mass344.408 Da
  • Monoisotopic mass344.028931 Da
  • ChemSpider ID1411719

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[(5Z)-3-Methyl-4-oxo-5-(2-thienylmethylen)-1,3-thiazolidin-2-yliden]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{(E)-[(5Z)-3-Methyl-4-oxo-5-(2-thienylmethylene)-1,3-thiazolidin-2-ylidene]amino}benzoic acid [ACD/IUPAC Name]
4-{[(2E,5Z)-3-Methyl-4-oxo-5-(2-thienylmethylene)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
Acide 4-{(E)-[(5Z)-3-méthyl-4-oxo-5-(2-thiénylméthylène)-1,3-thiazolidin-2-ylidène]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2E,5Z)-3-methyl-4-oxo-5-(2-thienylmethylene)-2-thiazolidinylidene]amino]- [ACD/Index Name]
354125-19-2 [RN]
4-((E)-((Z)-3-methyl-4-oxo-5-(thiophen-2-ylmethylene)thiazolidin-2-ylidene)amino)benzoic acid
4-(3-Methyl-4-oxo-5-thiophen-2-ylmethylene-thiazolidin-2-ylideneamino)-benzoic acid
4-{[(2E,5Z)-3-methyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
4-{[3-methyl-4-oxo-5-(2-thienylmethylene)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-988/14610046 [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: 555.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 289.8±32.9 °C
    Index of Refraction: 1.708
    Molar Refractivity: 93.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 13.48
    ACD/KOC (pH 5.5): 101.82
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.50
    Polar Surface Area: 124 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 240.1±7.0 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  63.05
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  325.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.481E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -15.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9706
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2553
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2873
 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):  2.75E-007 Pa (2.06E-009 mm Hg)
  Log Koa (Koawin est  ): 18.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  5.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7358 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.223 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4827
      Log Koc:  3.684 

 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: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.98E+014  hours   (1.658E+013 days)
    Half-Life from Model Lake : 4.342E+015  hours   (1.809E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.55e-008       3.32         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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