ChemSpider 2D Image | 2-(Methylsulfinyl)-4-phenyl-6-(2-thienyl)nicotinonitrile | C17H12N2OS2

2-(Methylsulfinyl)-4-phenyl-6-(2-thienyl)nicotinonitrile

  • Molecular FormulaC17H12N2OS2
  • Average mass324.420 Da
  • Monoisotopic mass324.039093 Da
  • ChemSpider ID781526

More details:

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

2-(Methylsulfinyl)-4-phenyl-6-(2-thienyl)nicotinonitril [German] [ACD/IUPAC Name]
2-(Methylsulfinyl)-4-phenyl-6-(2-thienyl)nicotinonitrile [ACD/IUPAC Name]
2-(Méthylsulfinyl)-4-phényl-6-(2-thiényl)nicotinonitrile [French] [ACD/IUPAC Name]
2-Methanesulfinyl-4-phenyl-6-thiophen-2-yl-nicotinonitrile
3-Pyridinecarbonitrile, 2-(methylsulfinyl)-4-phenyl-6-(2-thienyl)- [ACD/Index Name]
2-(methylsulfinyl)-4-phenyl-6-(thiophen-2-yl)pyridine-3-carbonitrile
2-METHANESULFINYL-4-PHENYL-6-(THIOPHEN-2-YL)PYRIDINE-3-CARBONITRILE
2-methylsulfinyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
459155-39-6 [RN]

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

BAS 03395369 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 585.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.6±30.1 °C
    Index of Refraction: 1.719
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 163.22
    ACD/KOC (pH 5.5): 1335.10
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 163.22
    ACD/KOC (pH 7.4): 1335.10
    Polar Surface Area: 101 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 82.4±5.0 dyne/cm
    Molar Volume: 228.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-011  (Modified Grain method)
    Subcooled liquid VP: 5.81E-009 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):  3.755
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  964.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.752E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8736
   Biowin2 (Non-Linear Model)     :   0.9611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2077  (months      )
   Biowin4 (Primary Survey Model) :   3.3006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1405
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7569
 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):  7.75E-007 Pa (5.81E-009 mm Hg)
  Log Koa (Koawin est  ): 15.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87 
       Octanol/air (Koa) model:  1.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7968 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.92E+004
      Log Koc:  4.692 

 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 = 2.100 (BCF = 126)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.76E+010  hours   (2.817E+009 days)
    Half-Life from Model Lake : 7.374E+011  hours   (3.073E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       1.69e-005       3.39         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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