ChemSpider 2D Image | 2-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(3-pyridinyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile | C23H19N3OS

2-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(3-pyridinyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

  • Molecular FormulaC23H19N3OS
  • Average mass385.482 Da
  • Monoisotopic mass385.124878 Da
  • ChemSpider ID1688858

More details:

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

2-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(3-pyridinyl)-5,6,7,8-tetrahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-[(2-Oxo-2-phényléthyl)sulfanyl]-4-(3-pyridinyl)-5,6,7,8-tétrahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(3-pyridinyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
2-[(2-oxo-2-phenylethyl)sulfanyl]-4-(pyridin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
3-Quinolinecarbonitrile, 5,6,7,8-tetrahydro-2-[(2-oxo-2-phenylethyl)thio]-4-(3-pyridinyl)- [ACD/Index Name]
2-((2-oxo-2-phenylethyl)thio)-4-(pyridin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-(2-Oxo-2-phenyl-ethylsulfanyl)-4-pyridin-3-yl-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
2-[(2-oxo-2-phenylethyl)thio]-4-(3-pyridinyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
327082-70-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/14957119 [DBID]
ChemDiv1_009250 [DBID]
ZINC02917858 [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: 602.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.3±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 110.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1242.67
    ACD/KOC (pH 5.5): 5708.29
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1242.99
    ACD/KOC (pH 7.4): 5709.76
    Polar Surface Area: 92 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 71.4±5.0 dyne/cm
    Molar Volume: 293.5±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-012  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  0.1665
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -13.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8061
   Biowin2 (Non-Linear Model)     :   0.8026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6864  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2608
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6280
 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):  1.17E-007 Pa (8.81E-010 mm Hg)
  Log Koa (Koawin est  ): 18.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  3.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0538 E-12 cm3/molecule-sec
      Half-Life =     0.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.503E+005
      Log Koc:  5.978 

 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 = 2.147 (BCF = 140.3)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+012  hours   (4.892E+010 days)
    Half-Life from Model Lake : 1.281E+013  hours   (5.337E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       2.39e-006       17.1         1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.74            3.89e+004    0          
     Persistence Time: 9.01e+003 hr

    Click to predict properties on the Chemicalize site


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