ChemSpider 2D Image | 2-(Methylsulfanyl)-4-(3-methyl-2-thienyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C12H12N2OS2

2-(Methylsulfanyl)-4-(3-methyl-2-thienyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC12H12N2OS2
  • Average mass264.366 Da
  • Monoisotopic mass264.039093 Da
  • ChemSpider ID2130659

More details:

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

2-(Methylsulfanyl)-4-(3-methyl-2-thienyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-4-(3-methyl-2-thienyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-(Méthylsulfanyl)-4-(3-méthyl-2-thiényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
2-(Methylsulfanyl)-4-(3-methyl-2-thienyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
3-Pyridinecarbonitrile, 1,4,5,6-tetrahydro-4-(3-methyl-2-thienyl)-2-(methylthio)-6-oxo- [ACD/Index Name]
2-(methylsulfanyl)-4-(3-methylthiophen-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-Methylsulfanyl-4-(3-methyl-thiophen-2-yl)-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
328540-26-7 [RN]
4-(3-methyl-2-thienyl)-2-(methylthio)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
6-methylsulfanyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/11829304 [DBID]
BAS 00866168 [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: 501.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.2±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 71.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.77
    ACD/KOC (pH 5.5): 763.50
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.74
    ACD/KOC (pH 7.4): 763.25
    Polar Surface Area: 106 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 198.5±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-007 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):  575
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13625 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -8.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2482
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1922
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5754
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 10.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.00346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3231 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.239 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2037
      Log Koc:  3.309 

 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 = 0.444 (BCF = 2.781)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+007  hours   (7.4E+005 days)
    Half-Life from Model Lake : 1.937E+008  hours   (8.073E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00619         4.44         1000       
   Water     33.2            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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