ChemSpider 2D Image | 4-(4-Ethoxyphenyl)-2-(hexylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C20H26N2O2S

4-(4-Ethoxyphenyl)-2-(hexylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC20H26N2O2S
  • Average mass358.498 Da
  • Monoisotopic mass358.171509 Da
  • ChemSpider ID2989568

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

3-Pyridinecarbonitrile, 4-(4-ethoxyphenyl)-2-(hexylthio)-1,4,5,6-tetrahydro-6-oxo- [ACD/Index Name]
4-(4-Ethoxyphenyl)-2-(hexylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
4-(4-Ethoxyphenyl)-2-(hexylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
4-(4-Éthoxyphényl)-2-(hexylsulfanyl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
4-(4-ethoxyphenyl)-2-(hexylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
(4R)-4-(4-ethoxyphenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
312509-73-2 [RN]
4-(4-Ethoxy-phenyl)-2-hexylsulfanyl-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
4-(4-ethoxyphenyl)-2-hexylthio-6-oxo-1,4,5-trihydropyridine-3-carbonitrile
4-(4-ethoxyphenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1936/0081460 [DBID]
AG-205/37159075 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 556.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.3±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4769.96
ACD/KOC (pH 5.5): 14951.11
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4769.60
ACD/KOC (pH 7.4): 14949.98
Polar Surface Area: 87 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 311.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.861
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.999 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 :   2.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.323E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -8.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3890
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3793
   Biowin6 (MITI Non-Linear Model):   0.1436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4578
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 13.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  2.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7544 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 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    :  3.862E+004
      Log Koc:  4.587 

 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 = 2.492 (BCF = 310.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.836E+007  hours   (1.598E+006 days)
    Half-Life from Model Lake : 4.185E+008  hours   (1.744E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0724          3.5          1000       
   Water     13.7            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  4.6             8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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