ChemSpider 2D Image | 2-(Hexylsulfanyl)-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C19H24N2O2S

2-(Hexylsulfanyl)-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC19H24N2O2S
  • Average mass344.471 Da
  • Monoisotopic mass344.155853 Da
  • ChemSpider ID2381494

More details:

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

2-(Hexylsulfanyl)-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-(Hexylsulfanyl)-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-(Hexylsulfanyl)-4-(2-méthoxyphényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
2-(Hexylsulfanyl)-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
3-Pyridinecarbonitrile, 2-(hexylthio)-1,4,5,6-tetrahydro-4-(2-methoxyphenyl)-6-oxo- [ACD/Index Name]
316361-33-8 [RN]
6-hexylsulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

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

BAS 01235510 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.3±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 97.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1993.30
    ACD/KOC (pH 5.5): 8006.28
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1993.13
    ACD/KOC (pH 7.4): 8005.60
    Polar Surface Area: 87 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 50.2±5.0 dyne/cm
    Molar Volume: 295.7±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  2.749
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.001E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3957
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3716
   Biowin6 (MITI Non-Linear Model):   0.1406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4838
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 12.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4106 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.904 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.138E+004
      Log Koc:  4.330 

 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 = 2.114 (BCF = 130.1)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.985E+007  hours   (2.077E+006 days)
    Half-Life from Model Lake : 5.438E+008  hours   (2.266E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0468          3.78         1000       
   Water     13.3            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  1.37            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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