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Search term: MF = 'C_{10}H_{9}NOS_{2}'
ChemSpider 2D Image | 1-[4-Methyl-2-(2-thienyl)-1,3-thiazol-5-yl]ethanone | C10H9NOS2

1-[4-Methyl-2-(2-thienyl)-1,3-thiazol-5-yl]ethanone

  • Molecular FormulaC10H9NOS2
  • Average mass223.315 Da
  • Monoisotopic mass223.012558 Da
  • ChemSpider ID2025746

More details:

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

1-[4-methyl-2-(2-thienyl)-1,3-thiazol-5-yl]ethan-1-one
1-[4-Methyl-2-(2-thienyl)-1,3-thiazol-5-yl]ethanon [German] [ACD/IUPAC Name]
1-[4-Methyl-2-(2-thienyl)-1,3-thiazol-5-yl]ethanone [ACD/IUPAC Name]
1-[4-Méthyl-2-(2-thiényl)-1,3-thiazol-5-yl]éthanone [French] [ACD/IUPAC Name]
1-[4-Methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl]ethan-1-one
56421-61-5 [RN]
Ethanone, 1-[4-methyl-2-(2-thienyl)-5-thiazolyl]- [ACD/Index Name]
MFCD00112084 [MDL number]
1-(4-Methyl-2-(thiophen-2-yl)thiazol-5-yl)ethanone
1-[4-methyl-2-(2-thienyl)-1,3-thiazol-5-yl]-1-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00121273 [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: 377.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.1±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 61.40
    ACD/KOC (pH 5.5): 663.09
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 61.40
    ACD/KOC (pH 7.4): 663.10
    Polar Surface Area: 86 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 174.7±3.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-006  (Modified Grain method)
    Subcooled liquid VP: 8.03E-005 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):  132.9
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  584.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -7.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.4905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2321
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2934
 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):  0.0107 Pa (8.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.01 
       Mackay model           :  0.0219 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1939 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  848.2
      Log Koc:  2.928 

 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 = 0.620 (BCF = 4.168)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.726E+006  hours   (1.136E+005 days)
    Half-Life from Model Lake : 2.973E+007  hours   (1.239E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00253         14.1         1000       
   Water     13.7            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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