ChemSpider 2D Image | 4,6-Dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}nicotinonitrile | C14H12N2OS2

4,6-Dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}nicotinonitrile

  • Molecular FormulaC14H12N2OS2
  • Average mass288.388 Da
  • Monoisotopic mass288.039093 Da
  • ChemSpider ID597598

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

3-Pyridinecarbonitrile, 4,6-dimethyl-2-[[2-oxo-2-(2-thienyl)ethyl]thio]- [ACD/Index Name]
4,6-Dimethyl-2-(2-oxo-2-thiophen-2-yl-ethylsulfanyl)-nicotinonitrile
4,6-Dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}nicotinonitril [German] [ACD/IUPAC Name]
4,6-Dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}nicotinonitrile [ACD/IUPAC Name]
4,6-Diméthyl-2-{[2-oxo-2-(2-thiényl)éthyl]sulfanyl}nicotinonitrile [French] [ACD/IUPAC Name]
2-[[2-keto-2-(2-thienyl)ethyl]thio]-4,6-dimethyl-nicotinonitrile
328113-39-9 [RN]
4,6-dimethyl-2-(2-oxo-2-(2-thienyl)ethylthio)pyridine-3-carbonitrile
4,6-dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
4,6-dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]thio}nicotinonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2094/0087980 [DBID]
BAS 01178662 [DBID]
MLS000105860 [DBID]
SMR000102835 [DBID]
ZINC00052948 [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: 486.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 248.1±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 78.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 145.88
    ACD/KOC (pH 5.5): 1231.93
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 145.88
    ACD/KOC (pH 7.4): 1231.94
    Polar Surface Area: 107 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 64.5±5.0 dyne/cm
    Molar Volume: 218.7±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  15.5
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.617E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -9.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8789
   Biowin2 (Non-Linear Model)     :   0.9322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0931  (months      )
   Biowin4 (Primary Survey Model) :   3.1884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1753
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0140
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2939 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3156
      Log Koc:  3.499 

 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 = 0.896 (BCF = 7.863)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+008  hours   (6.083E+006 days)
    Half-Life from Model Lake : 1.593E+009  hours   (6.636E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       5.91e-005       14.8         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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