ChemSpider 2D Image | (5Z)-5-[4-(Benzyloxy)benzylidene]-2-(2-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one | C25H19N3O2S

(5Z)-5-[4-(Benzyloxy)benzylidene]-2-(2-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one

  • Molecular FormulaC25H19N3O2S
  • Average mass425.502 Da
  • Monoisotopic mass425.119812 Da
  • ChemSpider ID1534536

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[4-(Benzyloxy)benzyliden]-2-(2-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-[4-(Benzyloxy)benzylidene]-2-(2-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5Z)-5-[4-(Benzyloxy)benzylidène]-2-(2-méthylphényl)[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, 2-(2-methylphenyl)-5-[[4-(phenylmethoxy)phenyl]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-2-(2-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5Z)-5-{[4-(benzyloxy)phenyl]methylidene}-2-(2-methylphenyl)-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
2-(2-methylphenyl)-5-{[4-(phenylmethoxy)phenyl]methylene}-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one
843624-07-7 [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: 662.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 354.4±34.3 °C
    Index of Refraction: 1.682
    Molar Refractivity: 124.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.13
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12641.47
    ACD/KOC (pH 5.5): 30036.89
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12641.47
    ACD/KOC (pH 7.4): 30036.89
    Polar Surface Area: 82 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 329.8±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-013  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  0.005258
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.832E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.8308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1479  (months      )
   Biowin4 (Primary Survey Model) :   3.2473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4609
 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):  1.23E-008 Pa (9.22E-011 mm Hg)
  Log Koa (Koawin est  ): 17.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  244 
       Octanol/air (Koa) model:  1.02E+005 
   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 =  65.5630 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.958 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    :  7.019E+006
      Log Koc:  6.846 

 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 = 4.355 (BCF = 2.265e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.67E+009  hours   (2.363E+008 days)
    Half-Life from Model Lake : 6.186E+010  hours   (2.577E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0064          3.01         1000       
   Water     1.61            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 5.5e+003 hr

    Click to predict properties on the Chemicalize site


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