ChemSpider 2D Image | MFCD01072332 | C18H13N3OS

MFCD01072332

  • Molecular FormulaC18H13N3OS
  • Average mass319.380 Da
  • Monoisotopic mass319.077942 Da
  • ChemSpider ID608365

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(4-Methylbenzyliden)-2-phenyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-(4-Methylbenzylidene)-2-phenyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5E)-5-(4-Méthylbenzylidène)-2-phényl[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [French] [ACD/IUPAC Name]
5-(4-Methyl-benzylidene)-2-phenyl-thiazolo[3,2-b][1,2,4]triazol-6-one
MFCD01072332
Thiazolo[3,2-b][1,2,4]triazol-6(5H)-one, 5-[(4-methylphenyl)methylene]-2-phenyl-, (5E)- [ACD/Index Name]
(5E)-5-[(4-methylphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5E)-5-[(4-methylphenyl)methylidene]-2-phenyl-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
324070-70-4 [RN]
5-(4-METHYL-BENZYLIDENE)-2-PHENYL-THIAZOLO(3,2-B)(1,2,4)TRIAZOL-6-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00777592 [DBID]
ZINC00075262 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 544.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.0±32.9 °C
    Index of Refraction: 1.713
    Molar Refractivity: 93.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1205.33
    ACD/KOC (pH 5.5): 5585.42
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1205.33
    ACD/KOC (pH 7.4): 5585.42
    Polar Surface Area: 73 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 239.4±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-010  (Modified Grain method)
    Subcooled liquid VP: 5.36E-008 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):  0.7876
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -8.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7783
   Biowin2 (Non-Linear Model)     :   0.7005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1164
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2499
 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):  7.15E-006 Pa (5.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  8.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8240 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.306 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): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.402E+005
      Log Koc:  5.381 

 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 = 2.978 (BCF = 949.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.346E+007  hours   (9.775E+005 days)
    Half-Life from Model Lake : 2.559E+008  hours   (1.066E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00646         4.39         1000       
   Water     9.29            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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