ChemSpider 2D Image | (5Z)-5-{3-Chloro-5-methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-3-isobutyl-2-thioxo-1,3-thiazolidin-4-one | C22H21ClN2O5S2

(5Z)-5-{3-Chloro-5-methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-3-isobutyl-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC22H21ClN2O5S2
  • Average mass492.996 Da
  • Monoisotopic mass492.058044 Da
  • ChemSpider ID1627796

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-{3-Chlor-5-methoxy-4-[(4-nitrobenzyl)oxy]benzyliden}-3-isobutyl-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-{3-Chloro-5-methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-3-isobutyl-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-{3-Chloro-5-méthoxy-4-[(4-nitrobenzyl)oxy]benzylidène}-3-isobutyl-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylene]-3-(2-methylpropyl)-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-{3-chloro-5-methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-3-(2-methylpropyl)-2-thioxo-1,3-thiazolidin-4-one
5-[3-Chloro-5-methoxy-4-(4-nitro-benzyloxy)-benzylidene]-3-isobutyl-2-thioxo-thiazolidin-4-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 642.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.2±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1669.42
ACD/KOC (pH 5.5): 7051.95
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1669.42
ACD/KOC (pH 7.4): 7051.95
Polar Surface Area: 142 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 343.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-012 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):  0.0275
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.199E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -12.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4994
   Biowin2 (Non-Linear Model)     :   0.2095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5631  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4191
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0241
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 17.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  4.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9806 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5.572E+004
      Log Koc:  4.746 

 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 = 2.970 (BCF = 933.5)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+011  hours   (6.19E+009 days)
    Half-Life from Model Lake : 1.621E+012  hours   (6.753E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00912         2.74         1000       
   Water     3.95            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  11.4            3.89e+004    0          
     Persistence Time: 7.04e+003 hr

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