ChemSpider 2D Image | (5Z)-5-(3-Phenoxybenzylidene)-2-(3,4,5-trimethoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one | C26H21N3O5S

(5Z)-5-(3-Phenoxybenzylidene)-2-(3,4,5-trimethoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one

  • Molecular FormulaC26H21N3O5S
  • Average mass487.527 Da
  • Monoisotopic mass487.120178 Da
  • ChemSpider ID1449551

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(3-Phenoxybenzyliden)-2-(3,4,5-trimethoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-(3-Phenoxybenzylidene)-2-(3,4,5-trimethoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5Z)-5-(3-Phénoxybenzylidène)-2-(3,4,5-triméthoxyphényl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [French] [ACD/IUPAC Name]
Thiazolo[3,2-b][1,2,4]triazol-6(5H)-one, 5-[(3-phenoxyphenyl)methylene]-2-(3,4,5-trimethoxyphenyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
5-[(3-phenoxyphenyl)methylene]-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one
573948-83-1 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 683.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.2±34.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 133.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.25
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10338.89
    ACD/KOC (pH 5.5): 26010.56
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10338.89
    ACD/KOC (pH 7.4): 26010.56
    Polar Surface Area: 110 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 363.4±7.0 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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-015  (Modified Grain method)
    Subcooled liquid VP: 5.14E-012 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):  0.009656
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071453 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.215E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -14.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1712
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9113  (months      )
   Biowin4 (Primary Survey Model) :   3.4577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1405
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4044
 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):  6.85E-010 Pa (5.14E-012 mm Hg)
  Log Koa (Koawin est  ): 19.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E+003 
       Octanol/air (Koa) model:  2.07E+007 
   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 = 232.9038 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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    :  1.672E+007
      Log Koc:  7.223 

 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 = 3.763 (BCF = 5795)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.064E+012  hours   (2.943E+011 days)
    Half-Life from Model Lake : 7.706E+013  hours   (3.211E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.000175        1.02         1000       
   Water     2.96            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  43.2            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

    Click to predict properties on the Chemicalize site


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