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ChemSpider 2D Image | 2-(Butylsulfanyl)-6-oxo-4-(2-thienyl)-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C14H16N2OS2

2-(Butylsulfanyl)-6-oxo-4-(2-thienyl)-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC14H16N2OS2
  • Average mass292.420 Da
  • Monoisotopic mass292.070404 Da
  • ChemSpider ID2182294

More details:






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

2-(Butylsulfanyl)-6-oxo-4-(2-thienyl)-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-(Butylsulfanyl)-6-oxo-4-(2-thienyl)-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-(Butylsulfanyl)-6-oxo-4-(2-thiényl)-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
2-(Butylsulfanyl)-6-oxo-4-(2-thienyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
3-Pyridinecarbonitrile, 2-(butylthio)-1,4,5,6-tetrahydro-6-oxo-4-(2-thienyl)- [ACD/Index Name]
2-(butylsulfanyl)-6-oxo-4-(thiophen-2-yl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-(butylthio)-6-oxo-4-(2-thienyl)-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.6±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.94
ACD/KOC (pH 5.5): 1847.40
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.89
ACD/KOC (pH 7.4): 1847.07
Polar Surface Area: 106 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 231.6±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-010  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  64.34
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1237.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.063E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2886
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7666  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2238
   Biowin6 (MITI Non-Linear Model):   0.0673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5388
 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):  4.37E-006 Pa (3.28E-008 mm Hg)
  Log Koa (Koawin est  ): 10.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.52 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4872 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.122 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): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4689
      Log Koc:  3.671 

 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 = 1.157 (BCF = 14.36)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.782E+006  hours   (3.659E+005 days)
    Half-Life from Model Lake : 9.581E+007  hours   (3.992E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0301          4.21         1000       
   Water     18              900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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