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Search term: MF = 'C_{20}H_{18}N_{2}O_{2}S'
ChemSpider 2D Image | 2-(Benzylsulfanyl)-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C20H18N2O2S

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

  • Molecular FormulaC20H18N2O2S
  • Average mass350.434 Da
  • Monoisotopic mass350.108887 Da
  • ChemSpider ID2130542

More details:

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

2-(Benzylsulfanyl)-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-(Benzylsulfanyl)-4-(3-méthoxyphényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1,4,5,6-tetrahydro-4-(3-methoxyphenyl)-6-oxo-2-[(phenylmethyl)thio]- [ACD/Index Name]
3-pyridinecarbonitrile, 4,5-dihydro-6-hydroxy-4-(3-methoxyphenyl)-2-[(phenylmethyl)thio]-
(4R)-6-benzylsulfanyl-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
2-(benzylsulfanyl)-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-(benzylsulfanyl)-6-hydroxy-4-(3-methoxyphenyl)-4,5-dihydropyridine-3-carbonitrile
2-(benzylthio)-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
2-(benzylthio)-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/37125096 [DBID]
BAS 00866153 [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: 584.8±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: 307.5±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 99.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 790.20
    ACD/KOC (pH 5.5): 4128.59
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 790.11
    ACD/KOC (pH 7.4): 4128.12
    Polar Surface Area: 87 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 59.6±5.0 dyne/cm
    Molar Volume: 273.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-012  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  11.01
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.903 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 :   4.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -10.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4125
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1772  (months      )
   Biowin4 (Primary Survey Model) :   3.4959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0918
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4828
 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):  8.35E-008 Pa (6.26E-010 mm Hg)
  Log Koa (Koawin est  ): 13.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.9 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.1651 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.424 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.947E+004
      Log Koc:  4.596 

 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 = 1.538 (BCF = 34.55)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+009  hours   (1.07E+008 days)
    Half-Life from Model Lake :   2.8E+010  hours   (1.167E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00474         2.83         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.233           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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