ChemSpider 2D Image | 3-Allyl-5-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylene}-1,3-thiazolidine-2,4-dione | C18H14N2O6S

3-Allyl-5-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylene}-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC18H14N2O6S
  • Average mass386.379 Da
  • Monoisotopic mass386.057251 Da
  • ChemSpider ID2213467

More details:

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

2,4-Thiazolidinedione, 5-[[5-(2-methoxy-4-nitrophenyl)-2-furanyl]methylene]-3-(2-propen-1-yl)- [ACD/Index Name]
3-Allyl-5-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylen}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
3-Allyl-5-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylene}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
3-Allyl-5-{[5-(2-méthoxy-4-nitrophényl)-2-furyl]méthylène}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 539.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.2±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 314.37
ACD/KOC (pH 5.5): 2134.39
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 314.37
ACD/KOC (pH 7.4): 2134.39
Polar Surface Area: 131 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 273.1±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-014  (Modified Grain method)
    Subcooled liquid VP: 3.92E-011 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):  0.8038
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.926E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3905
   Biowin2 (Non-Linear Model)     :   0.0608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1176  (months      )
   Biowin4 (Primary Survey Model) :   3.2590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3140
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0248
 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):  5.23E-009 Pa (3.92E-011 mm Hg)
  Log Koa (Koawin est  ): 13.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  574 
       Octanol/air (Koa) model:  7.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3529 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.854E+004
      Log Koc:  4.268 

 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 = 2.253 (BCF = 179)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.139E+008  hours   (8.913E+006 days)
    Half-Life from Model Lake : 2.334E+009  hours   (9.723E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0409          1.67         1000       
   Water     13.1            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  2.58            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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