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Search term: MF = 'C_{18}H_{15}NO_{5}S'
ChemSpider 2D Image | (5Z)-5-(4-Hydroxy-3-methoxybenzylidene)-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione | C18H15NO5S

(5Z)-5-(4-Hydroxy-3-methoxybenzylidene)-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC18H15NO5S
  • Average mass357.380 Da
  • Monoisotopic mass357.067108 Da
  • ChemSpider ID1690680

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Hydroxy-3-methoxybenzyliden)-3-(4-methoxyphenyl)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-5-(4-Hydroxy-3-methoxybenzylidene)-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-5-(4-Hydroxy-3-méthoxybenzylidène)-3-(4-méthoxyphényl)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[(4-hydroxy-3-methoxyphenyl)methylene]-3-(4-methoxyphenyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-[(4-HYDROXY-3-METHOXYPHENYL)METHYLIDENE]-3-(4-METHOXYPHENYL)-1,3-THIAZOLIDINE-2,4-DIONE
5-(4-Hydroxy-3-methoxy-benzylidene)-3-(4-methoxy-phenyl)-thiazolidine-2,4-dione
5-[(4-hydroxy-3-methoxyphenyl)methylene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione

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

BIM-0032486.P001 [DBID]
ZINC01211298 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 553.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 288.6±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.79
ACD/KOC (pH 5.5): 477.19
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.53
ACD/KOC (pH 7.4): 449.50
Polar Surface Area: 101 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 250.7±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-014  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  76.76
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.242 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 :   1.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -11.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9570
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1681
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3722
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 13.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  4.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5665 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 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    :  1318
      Log Koc:  3.120 

 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 = 0.979 (BCF = 9.529)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.647E+009  hours   (2.353E+008 days)
    Half-Life from Model Lake :  6.16E+010  hours   (2.567E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0736          2.85         1000       
   Water     23.5            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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