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ChemSpider 2D Image | Methyl 2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoate | C11H9NO3S2

Methyl 2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoate

  • Molecular FormulaC11H9NO3S2
  • Average mass267.324 Da
  • Monoisotopic mass267.002380 Da
  • ChemSpider ID2551428

More details:






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

2-(4-Oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(4-oxo-2-thioxo-3-thiazolidinyl)-, methyl ester [ACD/Index Name]
Methyl 2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoate [ACD/IUPAC Name]
Methyl-2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 399.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.4±28.4 °C
Index of Refraction: 1.694
Molar Refractivity: 68.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.62
ACD/KOC (pH 5.5): 162.62
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.62
ACD/KOC (pH 7.4): 162.62
Polar Surface Area: 104 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 75.7±5.0 dyne/cm
Molar Volume: 179.2±5.0 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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-009  (Modified Grain method)
    Subcooled liquid VP: 3.71E-007 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):  7750
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83524 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.018E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -7.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0046
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4402
   Biowin6 (MITI Non-Linear Model):   0.2455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1412
 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):  4.95E-005 Pa (3.71E-007 mm Hg)
  Log Koa (Koawin est  ): 7.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  1.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.687 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4036 E-12 cm3/molecule-sec
      Half-Life =     1.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.758 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+006  hours   (4.611E+004 days)
    Half-Life from Model Lake : 1.207E+007  hours   (5.03E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0452          27.3         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 979 hr




                    

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