ChemSpider 2D Image | MTEP | C11H8N2S

MTEP

  • Molecular FormulaC11H8N2S
  • Average mass200.260 Da
  • Monoisotopic mass200.040817 Da
  • ChemSpider ID7969985

More details:

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

2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole
3-((2-Methyl-4-thiazolyl)ethynyl)pyridine
3-[(2-Methyl-1,3-thiazol-4-yl)ethinyl]pyridin [German] [ACD/IUPAC Name]
3-[(2-Methyl-1,3-thiazol-4-yl)ethynyl]pyridine [ACD/IUPAC Name]
3-[(2-Méthyl-1,3-thiazol-4-yl)éthynyl]pyridine [French] [ACD/IUPAC Name]
3-[2-(2-Methyl-4-thiazolyl)ethynyl]pyridine
329205-68-7 [RN]
MTEP [Wiki]
Pyridine, 3-[2-(2-methyl-4-thiazolyl)ethynyl]- [ACD/Index Name]
2-methyl-4-(pyridin-3-ylethynyl)thiazole
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 360.7±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 168.2±11.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 57.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.18
    ACD/KOC (pH 5.5): 359.53
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.38
    ACD/KOC (pH 7.4): 362.16
    Polar Surface Area: 54 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 64.6±5.0 dyne/cm
    Molar Volume: 158.4±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000398 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):  402.7
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3485.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -8.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5523
   Biowin2 (Non-Linear Model)     :   0.2899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1654
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6282
 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):  0.0531 Pa (0.000398 mm Hg)
  Log Koa (Koawin est  ): 10.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-005 
       Octanol/air (Koa) model:  0.024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00204 
       Mackay model           :  0.0045 
       Octanol/air (Koa) model:  0.658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1736 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3648
      Log Koc:  3.562 

 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 = 1.135 (BCF = 13.63)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+007  hours   (5.763E+005 days)
    Half-Life from Model Lake : 1.509E+008  hours   (6.287E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000511        7.97         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement