ChemSpider 2D Image | 2-(Pyridin-2-ylmethylsulfanyl)-benzothiazole | C13H10N2S2

2-(Pyridin-2-ylmethylsulfanyl)-benzothiazole

  • Molecular FormulaC13H10N2S2
  • Average mass258.362 Da
  • Monoisotopic mass258.028534 Da
  • ChemSpider ID687079

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

2-(Pyridin-2-ylmethylsulfanyl)-benzothiazole
2-[(2-Pyridinylmethyl)sulfanyl]-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-[(2-Pyridinylmethyl)sulfanyl]-1,3-benzothiazole [ACD/IUPAC Name]
2-[(2-Pyridinylméthyl)sulfanyl]-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 2-[(2-pyridinylmethyl)thio]- [ACD/Index Name]
2-(2-pyridylmethylthio)benzothiazole
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole
2-[(2-pyridinylmethyl)thio]-1,3-benzothiazole
2-[(pyridin-2-ylmethyl)sulfanyl]-1,3-benzothiazole
2-[(pyridin-2-ylmethyl)thio]-1,3-benzothiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS116122 [DBID]
AIDS-116122 [DBID]
BAS 00829424 [DBID]
BIM-0043278.P001 [DBID]
CBMicro_043482 [DBID]
ZINC00282568 [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: 427.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 212.1±29.3 °C
    Index of Refraction: 1.722
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.65
    ACD/KOC (pH 5.5): 1692.17
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 235.65
    ACD/KOC (pH 7.4): 1736.34
    Polar Surface Area: 79 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 69.8±5.0 dyne/cm
    Molar Volume: 190.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-007  (Modified Grain method)
    Subcooled liquid VP: 7.03E-006 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):  269.2
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.561E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4700
   Biowin2 (Non-Linear Model)     :   0.0913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0799
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7064
 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):  0.000937 Pa (7.03E-006 mm Hg)
  Log Koa (Koawin est  ): 14.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  28.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3338 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.501E+004
      Log Koc:  4.398 

 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 = 2.183 (BCF = 152.4)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.183E+008  hours   (3.41E+007 days)
    Half-Life from Model Lake : 8.927E+009  hours   (3.72E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       9.64e-006       4.81         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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