ChemSpider 2D Image | 2-[2-(Phenylsulfanyl)-3-pyridinyl]-1,3-benzothiazole | C18H12N2S2

2-[2-(Phenylsulfanyl)-3-pyridinyl]-1,3-benzothiazole

  • Molecular FormulaC18H12N2S2
  • Average mass320.431 Da
  • Monoisotopic mass320.044189 Da
  • ChemSpider ID2997447

More details:

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

2-[2-(Phenylsulfanyl)-3-pyridinyl]-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-[2-(Phenylsulfanyl)-3-pyridinyl]-1,3-benzothiazole [ACD/IUPAC Name]
2-[2-(Phénylsulfanyl)-3-pyridinyl]-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 2-[2-(phenylthio)-3-pyridinyl]- [ACD/Index Name]
2-[2-(phenylsulfanyl)pyridin-3-yl]-1,3-benzothiazole
3-(1,3-benzothiazol-2-yl)-2-pyridinyl phenyl sulfide
339112-89-9 [RN]
MFCD00243543 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 494.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 252.6±31.5 °C
    Index of Refraction: 1.755
    Molar Refractivity: 95.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5285.15
    ACD/KOC (pH 5.5): 16088.93
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5286.40
    ACD/KOC (pH 7.4): 16092.73
    Polar Surface Area: 79 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 73.4±5.0 dyne/cm
    Molar Volume: 233.2±5.0 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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-010  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  0.4604
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.302E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5685
   Biowin2 (Non-Linear Model)     :   0.2009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1760
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5502
 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):  6.68E-006 Pa (5.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  77.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4355 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.23E+005
      Log Koc:  5.718 

 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 = 3.182 (BCF = 1522)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+008  hours   (5.125E+006 days)
    Half-Life from Model Lake : 1.342E+009  hours   (5.591E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00128         9.71         1000       
   Water     7.95            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  19.8            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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