ChemSpider 2D Image | (2-{(2E)-2-[(5-Methyl-2-thienyl)methylene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid | C11H11N3O3S2

(2-{(2E)-2-[(5-Methyl-2-thienyl)methylene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid

  • Molecular FormulaC11H11N3O3S2
  • Average mass297.353 Da
  • Monoisotopic mass297.024170 Da
  • ChemSpider ID10871508

  • Double-bond stereo - Double-bond stereo

More details:

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

(2-{(2E)-2-[(5-Methyl-2-thienyl)methylen]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)essigsäure [German] [ACD/IUPAC Name]
(2-{(2E)-2-[(5-Methyl-2-thienyl)methylene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid [ACD/IUPAC Name]
[(2E)-4-Hydroxy-2-{(2E)-[(5-methyl-2-thienyl)methylene]hydrazono}-2,5-dihydro-1,3-thiazol-5-yl]acetic acid
5-thiazoleacetic acid, 2,5-dihydro-4-hydroxy-2-[(2E)-2-[(5-methyl-2-thienyl)methylene]hydrazinylidene]-, (2E)-
5-Thiazolidineacetic acid, 2-[(2E)-2-[(5-methyl-2-thienyl)methylene]hydrazinylidene]-4-oxo-, (2E)- [ACD/Index Name]
Acide (2-{(2E)-2-[(5-méthyl-2-thiényl)méthylène]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acétique [French] [ACD/IUPAC Name]
[(2E)-2-{(2E)-[(5-Methyl-2-thienyl)methylene]hydrazono}-4-oxo-1,3-thiazolidin-5-yl]acetic acid
[(2E)-2-{(2E)-[(5-methylthiophen-2-yl)methylidene]hydrazinylidene}-4-oxo-1,3-thiazolidin-5-yl]acetic acid
[(2E)-4-hydroxy-2-{(2E)-[(5-methylthiophen-2-yl)methylidene]hydrazinylidene}-2,5-dihydro-1,3-thiazol-5-yl]acetic acid
{4-Hydroxy-2-[(5-methyl-thiophen-2-ylmethylene)-hydrazono]-2,5-dihydro-thiazol-5-yl}-acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.739
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.01
    ACD/LogD (pH 7.4): -1.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 145 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 68.3±7.0 dyne/cm
    Molar Volume: 186.9±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  419.3
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6667.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.221E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -15.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9435
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9412  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2453
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0091
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 17.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  9.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4006 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  555.2
      Log Koc:  2.744 

 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: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.023E+014  hours   (1.259E+013 days)
    Half-Life from Model Lake : 3.298E+015  hours   (1.374E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       8.12e-009       4.99         1000       
   Water     26              360          1000       
   Soil      74              720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 680 hr

    Click to predict properties on the Chemicalize site


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