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Search term: MF = 'C_{15}H_{13}ClN_{2}OS'
ChemSpider 2D Image | 2-(Allylsulfanyl)-4-(4-chlorophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C15H13ClN2OS

2-(Allylsulfanyl)-4-(4-chlorophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC15H13ClN2OS
  • Average mass304.794 Da
  • Monoisotopic mass304.043701 Da
  • ChemSpider ID2118174

More details:

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

2-(Allylsulfanyl)-4-(4-chlorophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-(Allylsulfanyl)-4-(4-chlorophényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
2-(Allylsulfanyl)-4-(4-chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-(Allylsulfanyl)-4-(4-chlorphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 4-(4-chlorophenyl)-1,4,5,6-tetrahydro-6-oxo-2-(2-propen-1-ylthio)- [ACD/Index Name]
2-(allylthio)-4-(4-chlorophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
2-(allylthio)-4-(4-chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
316359-78-1 [RN]
4-(4-chlorophenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
4-(4-chlorophenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile

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

AE-848/11419241 [DBID]
BAS 00865822 [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: 504.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±30.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 82.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 469.25
    ACD/KOC (pH 5.5): 2843.10
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 469.17
    ACD/KOC (pH 7.4): 2842.62
    Polar Surface Area: 78 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 231.3±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-008 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):  37.01
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  374.05 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 :   8.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.608E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9918
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1076  (months      )
   Biowin4 (Primary Survey Model) :   3.3144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1207
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9117
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 11.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.0281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4234 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.090 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.256875 E-17 cm3/molecule-sec
      Half-Life =     0.912 Days (at 7E11 mol/cm3)
      Half-Life =     21.883 Hrs
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+004
      Log Koc:  4.098 

 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 = 1.309 (BCF = 20.36)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+007  hours   (4.901E+005 days)
    Half-Life from Model Lake : 1.283E+008  hours   (5.347E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.0159          3.51         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.152           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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