ChemSpider 2D Image | 6-(hexylthio)-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile | C18H22N2O2S

6-(hexylthio)-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

  • Molecular FormulaC18H22N2O2S
  • Average mass330.444 Da
  • Monoisotopic mass330.140198 Da
  • ChemSpider ID566110

More details:

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

2-(Hexylsulfanyl)-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-(Hexylsulfanyl)-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-(Hexylsulfanyl)-4-(4-hydroxyphényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-(hexylthio)-1,4,5,6-tetrahydro-4-(4-hydroxyphenyl)-6-oxo- [ACD/Index Name]
6-(hexylthio)-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
2-(hexylsulfanyl)-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-(hexylsulfanyl)-6-hydroxy-4-(4-hydroxyphenyl)-4,5-dihydropyridine-3-carbonitrile
2-Hexylsulfanyl-4-(4-hydroxy-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
2-hexylthio-4-(4-hydroxyphenyl)-6-oxo-1,4,5-trihydropyridine-3-carbonitrile
332046-04-5 [RN]
More...

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

A2374/0100392 [DBID]
AG-690/12888602 [DBID]
BAS 00865699 [DBID]
MLS000029645 [DBID]
SMR000009652 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 567.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 296.8±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 93.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1397.05
    ACD/KOC (pH 5.5): 6207.78
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1392.28
    ACD/KOC (pH 7.4): 6186.58
    Polar Surface Area: 98 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 270.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  38.23
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.394E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -11.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3863
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2819
   Biowin6 (MITI Non-Linear Model):   0.0945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5015
 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):  2.05E-008 Pa (1.54E-010 mm Hg)
  Log Koa (Koawin est  ): 14.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  146 
       Octanol/air (Koa) model:  193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9488 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.765E+004
      Log Koc:  4.678 

 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 = 1.682 (BCF = 48.1)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.779E+010  hours   (1.158E+009 days)
    Half-Life from Model Lake : 3.031E+011  hours   (1.263E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00256         3.15         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.353           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement