ChemSpider 2D Image | 4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C16H18N2OS

4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC16H18N2OS
  • Average mass286.392 Da
  • Monoisotopic mass286.113983 Da
  • ChemSpider ID2374417

More details:






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

3-Pyridinecarbonitrile, 1,4,5,6-tetrahydro-4-[4-(1-methylethyl)phenyl]-2-(methylthio)-6-oxo- [ACD/Index Name]
4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
4-(4-Isopropylphényl)-2-(méthylsulfanyl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-(methylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile
332050-52-9 [RN]
4-(4-isopropylphenyl)-2-(methylthio)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
6-methylsulfanyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
AC1MJZ1W
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/37018132 [DBID]
BAS 00865801 [DBID]
MLS000100613 [DBID]
SMR000015466 [DBID]
TimTec1_006728 [DBID]
ZINC00178162 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.5±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.03
ACD/KOC (pH 5.5): 2653.13
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.95
ACD/KOC (pH 7.4): 2652.64
Polar Surface Area: 78 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 241.5±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-010  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  50.64
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  835.33 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 :   1.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -8.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2377
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0927
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6350
 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):  9.15E-006 Pa (6.86E-008 mm Hg)
  Log Koa (Koawin est  ): 10.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.0128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0897 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.658 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): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6808
      Log Koc:  3.833 

 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 = 1.282 (BCF = 19.16)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.694E+006  hours   (2.373E+005 days)
    Half-Life from Model Lake : 6.212E+007  hours   (2.588E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.0235          7.21         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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