ChemSpider 2D Image | (2Z)-2-(3-Methyl-6-oxo-2,4-cyclohexadien-1-ylidene)-1,3-thiazolidine-4-carboxylic acid | C11H11NO3S

(2Z)-2-(3-Methyl-6-oxo-2,4-cyclohexadien-1-ylidene)-1,3-thiazolidine-4-carboxylic acid

  • Molecular FormulaC11H11NO3S
  • Average mass237.275 Da
  • Monoisotopic mass237.045959 Da
  • ChemSpider ID4589201
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-(3-Methyl-6-oxo-2,4-cyclohexadien-1-yliden)-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(2Z)-2-(3-Methyl-6-oxo-2,4-cyclohexadien-1-ylidene)-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
4-Thiazolidinecarboxylic acid, 2-(3-methyl-6-oxo-2,4-cyclohexadien-1-ylidene)-, (2Z)- [ACD/Index Name]
Acide (2Z)-2-(3-méthyl-6-oxo-2,4-cyclohexadién-1-ylidène)-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
2-(4-Hydroxytoluene-3-yl)-4,5-dihydro-4-carboxythiazole
4-Thiazolecarboxylic acid, 4,5-dihydro-2-(2-hydroxy-5-methylphenyl)- [ACD/Index Name]
79173-80-1 [RN]
Hoe-76 8159

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

Hoe 768159 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 504.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.7±6.0 kJ/mol
Flash Point: 258.6±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.78
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 166.9±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-011  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  1256
       log Kow used: -0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7174 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -9.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8679
   Biowin2 (Non-Linear Model)     :   0.7190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0414  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3896
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4275
 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):  7.91E-006 Pa (5.93E-008 mm Hg)
  Log Koa (Koawin est  ): 8.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  0.000121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.00955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2034 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.36
      Log Koc:  1.404 

 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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+008  hours   (5.338E+006 days)
    Half-Life from Model Lake : 1.398E+009  hours   (5.823E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00576         1.33         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 568 hr




                    

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