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Search term: MF = 'C_{22}H_{19}N_{3}O_{4}S_{2}'
ChemSpider 2D Image | MFCD00703665 | C22H19N3O4S2

MFCD00703665

  • Molecular FormulaC22H19N3O4S2
  • Average mass453.534 Da
  • Monoisotopic mass453.081696 Da
  • ChemSpider ID1381616

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(4-hydroxy-3-methoxybenzyliden)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-3-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(4-hydroxy-3-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-3-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-5-(4-hydroxy-3-méthoxybenzylidène)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 3-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylene]-2-thioxo-, (5E)- [ACD/Index Name]
MFCD00703665
(5E)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(4-hydroxy-3-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-on
(5E)-3-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-2-thioxo-5-vanillylidene-thiazolidin-4-one
(E)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(4-hydroxy-3-methoxybenzylidene)-2-thioxothiazolidin-4-one

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

BAS 00664884 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 598.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 315.5±32.9 °C
Index of Refraction: 1.770
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.45
ACD/KOC (pH 5.5): 258.22
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.55
ACD/KOC (pH 7.4): 244.21
Polar Surface Area: 131 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 87.1±5.0 dyne/cm
Molar Volume: 296.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-018  (Modified Grain method)
    Subcooled liquid VP: 3.63E-015 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):  79.83
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2963e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -15.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1176
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1630  (months      )
   Biowin4 (Primary Survey Model) :   3.5205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1779
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3306
 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):  4.84E-013 Pa (3.63E-015 mm Hg)
  Log Koa (Koawin est  ): 16.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+006 
       Octanol/air (Koa) model:  1.04E+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 = 102.8651 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.248 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 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    :  9833
      Log Koc:  3.993 

 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 = 0.426 (BCF = 2.666)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.511E+013  hours   (3.13E+012 days)
    Half-Life from Model Lake : 8.194E+014  hours   (3.414E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0458          1.93         1000       
   Water     38.6            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0969          1.3e+004     0          
     Persistence Time: 1.13e+003 hr

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