ChemSpider 2D Image | (5E)-5-(4-tert-Butylbenzylidene)-2-(4-isobutoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one | C25H27N3O2S

(5E)-5-(4-tert-Butylbenzylidene)-2-(4-isobutoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one

  • Molecular FormulaC25H27N3O2S
  • Average mass433.566 Da
  • Monoisotopic mass433.182404 Da
  • ChemSpider ID1701903

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-(4-Isobutoxyphenyl)-5-[4-(2-methyl-2-propanyl)benzyliden][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5E)-2-(4-Isobutoxyphenyl)-5-[4-(2-methyl-2-propanyl)benzylidene][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5E)-2-(4-Isobutoxyphényl)-5-[4-(2-méthyl-2-propanyl)benzylidène][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [French] [ACD/IUPAC Name]
(5E)-5-(4-tert-Butylbenzylidene)-2-(4-isobutoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
Thiazolo[3,2-b][1,2,4]triazol-6(5H)-one, 5-[[4-(1,1-dimethylethyl)phenyl]methylene]-2-[4-(2-methylpropoxy)phenyl]-, (5E)- [ACD/Index Name]
(5E)-5-(4-tert-butylbenzylidene)-2-[4-(2-methylpropoxy)phenyl][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
(5E)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5E)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
5-{[4-(tert-butyl)phenyl]methylene}-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one
608493-86-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.3±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 127.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33959.33
ACD/KOC (pH 5.5): 60931.86
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33959.33
ACD/KOC (pH 7.4): 60931.86
Polar Surface Area: 82 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 360.2±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-012  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  0.0005888
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.887E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4891
   Biowin2 (Non-Linear Model)     :   0.0677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9708  (months      )
   Biowin4 (Primary Survey Model) :   3.1459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2422
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6948
 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):  8.89E-008 Pa (6.67E-010 mm Hg)
  Log Koa (Koawin est  ): 16.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.7 
       Octanol/air (Koa) model:  1.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5503 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.988 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    :  3.961E+006
      Log Koc:  6.598 

 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 = 3.962 (BCF = 9159)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.466E+007  hours   (3.528E+006 days)
    Half-Life from Model Lake : 9.236E+008  hours   (3.848E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0187          3.05         1000       
   Water     1.34            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 5.14e+003 hr

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