ChemSpider 2D Image | 4-[(3-Cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl 3-nitrobenzoate | C24H22N2O6S2

4-[(3-Cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl 3-nitrobenzoate

  • Molecular FormulaC24H22N2O6S2
  • Average mass498.571 Da
  • Monoisotopic mass498.091919 Da
  • ChemSpider ID2166346

More details:

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

3-Nitrobenzoate de 4-[(3-cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)méthyl]-2-méthoxyphényle [French] [ACD/IUPAC Name]
4-[(3-Cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)methyl]-2-methoxyphenyl-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-[(3-Cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl 3-nitrobenzoate [ACD/IUPAC Name]
4-Thiazolidinone, 3-cyclohexyl-5-[[3-methoxy-4-[(3-nitrobenzoyl)oxy]phenyl]methylene]-2-thioxo- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 694.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.8±34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1425.17
ACD/KOC (pH 5.5): 6297.04
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1425.17
ACD/KOC (pH 7.4): 6297.04
Polar Surface Area: 159 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 343.2±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-016  (Modified Grain method)
    Subcooled liquid VP: 2.31E-013 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):  0.02507
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.658E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -12.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7214
   Biowin2 (Non-Linear Model)     :   0.9198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9557  (months      )
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1179
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9777
 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):  3.08E-011 Pa (2.31E-013 mm Hg)
  Log Koa (Koawin est  ): 17.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+004 
       Octanol/air (Koa) model:  7.74E+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 =  82.1154 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 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    :  1.021E+004
      Log Koc:  4.009 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+001  L/mol-sec
  Kb Half-Life at pH 8:      12.439  hours  
  Kb Half-Life at pH 7:       5.183  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.974 (BCF = 942.3)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.861E+011  hours   (1.192E+010 days)
    Half-Life from Model Lake : 3.121E+012  hours   (1.3E+011 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       0.039           2.52         1000       
   Water     9.28            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  17              1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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