ChemSpider 2D Image | 3-{[4-Methyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzothiazol-2(3H)-one | C14H16N4OS2

3-{[4-Methyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzothiazol-2(3H)-one

  • Molecular FormulaC14H16N4OS2
  • Average mass320.433 Da
  • Monoisotopic mass320.076538 Da
  • ChemSpider ID4469493

More details:

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

2(3H)-Benzothiazolone, 3-[[4-methyl-5-(propylthio)-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
3-{[4-Methyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
3-{[4-Methyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
3-{[4-Méthyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]méthyl}-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
3-((4-methyl-5-(propylthio)-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
3-{[4-methyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1,3-benzothiazol-2-one
847399-99-9 [RN]

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

MLS000118540 [DBID]
SMR000095481 [DBID]
ZINC04148097 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 546.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.2±32.9 °C
    Index of Refraction: 1.714
    Molar Refractivity: 89.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.78
    ACD/KOC (pH 5.5): 778.17
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.79
    ACD/KOC (pH 7.4): 778.25
    Polar Surface Area: 102 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 228.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-010  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  5.237
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.956E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -8.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6745
   Biowin2 (Non-Linear Model)     :   0.3701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2078
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3399
 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):  9.29E-006 Pa (6.97E-008 mm Hg)
  Log Koa (Koawin est  ): 11.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0411 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1396
      Log Koc:  3.145 

 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 = 2.230 (BCF = 169.9)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.267E+006  hours   (2.194E+005 days)
    Half-Life from Model Lake : 5.745E+007  hours   (2.394E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0241          12.2         1000       
   Water     11.5            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  1.74            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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