ChemSpider 2D Image | (5Z)-5-(3,4-Dimethoxybenzylidene)-2-(4-methoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one | C20H17N3O4S

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

  • Molecular FormulaC20H17N3O4S
  • Average mass395.432 Da
  • Monoisotopic mass395.093964 Da
  • ChemSpider ID1288701

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(3,4-Dimethoxybenzyliden)-2-(4-methoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-(3,4-Dimethoxybenzylidene)-2-(4-methoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5Z)-5-(3,4-Diméthoxybenzylidène)-2-(4-méthoxyphényl)[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-[(3,4-dimethoxyphenyl)methylene]-2-(4-methoxyphenyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
5-[(3,4-dimethoxyphenyl)methylene]-2-(4-methoxyphenyl)-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one
5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
538340-01-1 [RN]

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

BAS 03306635 [DBID]
ZINC00908272 [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: 617.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.0±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 371.95
ACD/KOC (pH 5.5): 2407.45
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.95
ACD/KOC (pH 7.4): 2407.45
Polar Surface Area: 101 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 289.2±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-009 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):  1.371
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.427E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -12.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9550
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1509  (months      )
   Biowin4 (Primary Survey Model) :   3.5086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1864
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3899
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 16.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  6.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8542 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.4E+005
      Log Koc:  5.380 

 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 = 2.345 (BCF = 221.4)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+011  hours   (5.796E+009 days)
    Half-Life from Model Lake : 1.517E+012  hours   (6.323E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       3.28e-005       3            1000       
   Water     8.56            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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