ChemSpider 2D Image | {2-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy}acetic acid | C15H13NO4S2

{2-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy}acetic acid

  • Molecular FormulaC15H13NO4S2
  • Average mass335.398 Da
  • Monoisotopic mass335.028595 Da
  • ChemSpider ID5006288
  • Double-bond stereo - Double-bond stereo


More details:






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

{2-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]phenoxy}essigsäure [German] [ACD/IUPAC Name]
{2-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[2-[(Z)-[4-oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene]methyl]phenoxy]- [ACD/Index Name]
Acide {2-[(Z)-(3-allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]phénoxy}acétique [French] [ACD/IUPAC Name]
(2-{[4-OXO-3-(PROP-2-EN-1-YL)-2-THIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}PHENOXY)ACETIC ACID
2-(2-((3-Allyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid
92554-19-3 [RN]
93376-90-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 515.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 265.7±32.9 °C
Index of Refraction: 1.694
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 75.8±5.0 dyne/cm
Molar Volume: 230.2±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-012  (Modified Grain method)
    Subcooled liquid VP: 8.69E-010 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):  251.3
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6693.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.217E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -12.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0026
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7103  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0320  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3738
   Biowin6 (MITI Non-Linear Model):   0.0863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0092
 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):  1.16E-007 Pa (8.69E-010 mm Hg)
  Log Koa (Koawin est  ): 13.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.9 
       Octanol/air (Koa) model:  17.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2546 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.255 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.57
      Log Koc:  1.789 

 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: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.796E+010  hours   (2.415E+009 days)
    Half-Life from Model Lake : 6.323E+011  hours   (2.634E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  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       0.00032         1.93         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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