ChemSpider 2D Image | 2-[(2-Chlorobenzyl)sulfanyl]-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C20H17ClN2O2S

2-[(2-Chlorobenzyl)sulfanyl]-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC20H17ClN2O2S
  • Average mass384.879 Da
  • Monoisotopic mass384.069916 Da
  • ChemSpider ID2214215

More details:

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

2-[(2-Chlorbenzyl)sulfanyl]-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-[(2-Chlorobenzyl)sulfanyl]-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-[(2-Chlorobenzyl)sulfanyl]-4-(2-méthoxyphényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[[(2-chlorophenyl)methyl]thio]-1,4,5,6-tetrahydro-4-(2-methoxyphenyl)-6-oxo- [ACD/Index Name]
2-((2-chlorobenzyl)thio)-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-(2-Chloro-benzylsulfanyl)-4-(2-methoxy-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
2-[(2-chlorobenzyl)sulfanyl]-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-[(2-chlorobenzyl)thio]-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
488826-74-0 [RN]
6-[(2-chlorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 597.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.9±30.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 104.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3386.61
    ACD/KOC (pH 5.5): 11700.38
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3386.11
    ACD/KOC (pH 7.4): 11698.65
    Polar Surface Area: 87 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 61.7±5.0 dyne/cm
    Molar Volume: 284.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-010 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):  1.911
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3556 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 :   3.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0856
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8725  (months      )
   Biowin4 (Primary Survey Model) :   3.2759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0128
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0078
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 14.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  67.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8509 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.075 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.661E+004
      Log Koc:  4.824 

 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 = 2.035 (BCF = 108.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.635E+009  hours   (1.515E+008 days)
    Half-Life from Model Lake : 3.965E+010  hours   (1.652E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00993         4.11         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.934           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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