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Search term: MF = 'C_{18}H_{14}N_{2}O_{6}S'

ChemSpider 2D Image | (5E)-5-(3-Hydroxy-4-methoxybenzylidene)-3-(3-nitrobenzyl)-1,3-thiazolidine-2,4-dione | C18H14N2O6S

(5E)-5-(3-Hydroxy-4-methoxybenzylidene)-3-(3-nitrobenzyl)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC18H14N2O6S
  • Average mass386.379 Da
  • Monoisotopic mass386.057251 Da
  • ChemSpider ID1118052
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-5-(3-Hydroxy-4-methoxybenzyliden)-3-(3-nitrobenzyl)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-(3-Hydroxy-4-methoxybenzylidene)-3-(3-nitrobenzyl)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-(3-Hydroxy-4-méthoxybenzylidène)-3-(3-nitrobenzyl)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[(3-hydroxy-4-methoxyphenyl)methylene]-3-[(3-nitrophenyl)methyl]-, (5E)- [ACD/Index Name]
5-(3-Hydroxy-4-methoxy-benzylidene)-3-(3-nitro-benzyl)-thiazolidine-2,4-dione

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

ZINC01167147 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 635.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 338.1±34.3 °C
Index of Refraction: 1.729
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.68
ACD/KOC (pH 5.5): 883.44
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 89.71
ACD/KOC (pH 7.4): 864.44
Polar Surface Area: 138 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 78.6±3.0 dyne/cm
Molar Volume: 252.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-015  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  5.833
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -13.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5063
   Biowin2 (Non-Linear Model)     :   0.1383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1740  (months      )
   Biowin4 (Primary Survey Model) :   3.2987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3570
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0523
 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):  1.15E-010 Pa (8.64E-013 mm Hg)
  Log Koa (Koawin est  ): 16.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+004 
       Octanol/air (Koa) model:  9.04E+003 
   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 =  74.6405 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.720 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
   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    :  1.734E+004
      Log Koc:  4.239 

 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 = 1.477 (BCF = 29.98)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.563E+012  hours   (1.068E+011 days)
    Half-Life from Model Lake : 2.796E+013  hours   (1.165E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00438         2.72         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.203           1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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