ChemSpider 2D Image | MFCD03225774 | C25H27N3O2S

MFCD03225774

  • Molecular FormulaC25H27N3O2S
  • Average mass433.566 Da
  • Monoisotopic mass433.182404 Da
  • ChemSpider ID1292975

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(4-Butoxybenzyliden)-2-[4-(2-methyl-2-propanyl)phenyl][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-(4-butoxybenzylidene)-2-(4-tert-butylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
(5E)-5-(4-Butoxybenzylidene)-2-[4-(2-methyl-2-propanyl)phenyl][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5E)-5-(4-Butoxybenzylidène)-2-[4-(2-méthyl-2-propanyl)phényl][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [French] [ACD/IUPAC Name]
MFCD03225774
Thiazolo[3,2-b][1,2,4]triazol-6(5H)-one, 5-[(4-butoxyphenyl)methylene]-2-[4-(1,1-dimethylethyl)phenyl]-, (5E)- [ACD/Index Name]
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-tert-butylphenyl)-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
2-[4-(tert-butyl)phenyl]-5-[(4-butoxyphenyl)methylene]-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one
381693-75-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 609.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.6±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 32960.44
ACD/KOC (pH 5.5): 59643.52
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 32960.44
ACD/KOC (pH 7.4): 59643.52
Polar Surface Area: 82 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 361.1±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  0.0005095
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016101 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]:  2.004E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5975
   Biowin2 (Non-Linear Model)     :   0.3145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7151
 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):  5.87E-008 Pa (4.4E-010 mm Hg)
  Log Koa (Koawin est  ): 16.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.1 
       Octanol/air (Koa) model:  2.04E+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 =  67.6424 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.898 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    :  4.726E+006
      Log Koc:  6.674 

 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 = 3.861 (BCF = 7263)
       log Kow used: 7.69 (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:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0307          2.94         1000       
   Water     1.85            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 3.32e+003 hr

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