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Search term: MF = 'C_{10}H_{7}NOS'
ChemSpider 2D Image | 2-(2-Thenoyl)pyridine | C10H7NOS

2-(2-Thenoyl)pyridine

  • Molecular FormulaC10H7NOS
  • Average mass189.234 Da
  • Monoisotopic mass189.024841 Da
  • ChemSpider ID2041348

More details:

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

2-(2-Thenoyl)pyridine
2-(thiophene-2-carbonyl)pyridine
2-Pyridinyl(2-thienyl)methanon [German] [ACD/IUPAC Name]
2-Pyridinyl(2-thienyl)methanone [ACD/IUPAC Name]
2-Pyridinyl(2-thiényl)méthanone [French] [ACD/IUPAC Name]
6602-63-7 [RN]
Methanone, 2-pyridinyl-2-thienyl- [ACD/Index Name]
MFCD02260530 [MDL number]
Pyridin-2-yl(2-thienyl)methanone
(pyridin-2-yl)(thiophen-2-yl)methanone
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: 333.3±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 155.4±20.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 52.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.50
    ACD/KOC (pH 5.5): 269.97
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.52
    ACD/KOC (pH 7.4): 270.19
    Polar Surface Area: 58 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 150.3±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000189  (Modified Grain method)
    Subcooled liquid VP: 0.000964 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):  1501
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5097
   Biowin2 (Non-Linear Model)     :   0.1456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2909
   Biowin6 (MITI Non-Linear Model):   0.1515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4172
 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):  0.129 Pa (0.000964 mm Hg)
  Log Koa (Koawin est  ): 9.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  0.000262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000842 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0247 E-12 cm3/molecule-sec
      Half-Life =     1.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  584.2
      Log Koc:  2.767 

 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 = -0.170 (BCF = 0.6756)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.836E+005  hours   (2.432E+004 days)
    Half-Life from Model Lake : 6.367E+006  hours   (2.653E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0142          28.4         1000       
   Water     27.4            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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