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ChemSpider 2D Image | 5-[2-(Allyloxy)benzylidene]-3-(4-ethylphenyl)-2-thioxo-1,3-thiazolidin-4-one | C21H19NO2S2

5-[2-(Allyloxy)benzylidene]-3-(4-ethylphenyl)-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC21H19NO2S2
  • Average mass381.511 Da
  • Monoisotopic mass381.085724 Da
  • ChemSpider ID3709931

More details:






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

4-Thiazolidinone, 3-(4-ethylphenyl)-5-[[2-(2-propen-1-yloxy)phenyl]methylene]-2-thioxo- [ACD/Index Name]
5-[2-(Allyloxy)benzyliden]-3-(4-ethylphenyl)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
5-[2-(Allyloxy)benzylidene]-3-(4-ethylphenyl)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
5-[2-(Allyloxy)benzylidène]-3-(4-éthylphényl)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.3±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3086.68
ACD/KOC (pH 5.5): 10948.95
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3086.68
ACD/KOC (pH 7.4): 10948.96
Polar Surface Area: 87 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 294.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-012  (Modified Grain method)
    Subcooled liquid VP: 3.94E-010 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):  0.2462
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89989 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.181E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9626
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1689  (months      )
   Biowin4 (Primary Survey Model) :   3.5113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0164
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7867
 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):  5.25E-008 Pa (3.94E-010 mm Hg)
  Log Koa (Koawin est  ): 12.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.1 
       Octanol/air (Koa) model:  0.423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5581 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  1.023E+004
      Log Koc:  4.010 

 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 = 3.095 (BCF = 1244)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.451E+005  hours   (3.938E+004 days)
    Half-Life from Model Lake : 1.031E+007  hours   (4.296E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0382          1.95         1000       
   Water     9.11            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  23.8            1.3e+004     0          
     Persistence Time: 2.21e+003 hr




                    

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