ChemSpider 2D Image | (5Z)-5-({3-[4-(3-Methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one | C25H23N5O2S

(5Z)-5-({3-[4-(3-Methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one

  • Molecular FormulaC25H23N5O2S
  • Average mass457.547 Da
  • Monoisotopic mass457.157257 Da
  • ChemSpider ID1108604

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-({3-[4-(3-Methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylen)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-({3-[4-(3-Methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5Z)-5-({3-[4-(3-Méthylbutoxy)phényl]-1-phényl-1H-pyrazol-4-yl}méthylène)[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-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-5-({3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
(5Z)-5-({3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylidene)-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
(5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
381208-64-6 [RN]
5-({3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl}methylene)-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 671.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.8±34.3 °C
    Index of Refraction: 1.691
    Molar Refractivity: 131.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3660.57
    ACD/KOC (pH 5.5): 12370.35
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3660.57
    ACD/KOC (pH 7.4): 12370.35
    Polar Surface Area: 100 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 344.3±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-014  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.009453
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -15.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7897
   Biowin2 (Non-Linear Model)     :   0.6362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1519  (months      )
   Biowin4 (Primary Survey Model) :   3.2696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3083
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1640
 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):  1.89E-009 Pa (1.42E-011 mm Hg)
  Log Koa (Koawin est  ): 21.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+003 
       Octanol/air (Koa) model:  3.48E+008 
   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 =  87.7382 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.463 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    :  2.32E+006
      Log Koc:  6.366 

 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 = 3.943 (BCF = 8777)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.77E+013  hours   (2.821E+012 days)
    Half-Life from Model Lake : 7.385E+014  hours   (3.077E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       5.7e-006        2.39         1000       
   Water     2.33            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  47.8            1.3e+004     0          
     Persistence Time: 5.28e+003 hr

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