ChemSpider 2D Image | 5-Ethyl-4,6-dimethyl-2-[(3-methylbenzyl)sulfanyl]nicotinonitrile | C18H20N2S

5-Ethyl-4,6-dimethyl-2-[(3-methylbenzyl)sulfanyl]nicotinonitrile

  • Molecular FormulaC18H20N2S
  • Average mass296.430 Da
  • Monoisotopic mass296.134705 Da
  • ChemSpider ID602733

More details:

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

3-Pyridinecarbonitrile, 5-ethyl-4,6-dimethyl-2-[[(3-methylphenyl)methyl]thio]- [ACD/Index Name]
5-Ethyl-4,6-dimethyl-2-[(3-methylbenzyl)sulfanyl]nicotinonitril [German] [ACD/IUPAC Name]
5-Ethyl-4,6-dimethyl-2-[(3-methylbenzyl)sulfanyl]nicotinonitrile [ACD/IUPAC Name]
5-Éthyl-4,6-diméthyl-2-[(3-méthylbenzyl)sulfanyl]nicotinonitrile [French] [ACD/IUPAC Name]
313380-07-3 [RN]
5-Ethyl-4,6-dimethyl-2-(3-methyl-benzylsulfanyl)-nicotinonitrile
5-ethyl-4,6-dimethyl-2-[(3-methylbenzyl)sulfanyl]pyridine-3-carbonitrile
5-ethyl-4,6-dimethyl-2-[(3-methylbenzyl)thio]nicotinonitrile
5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylthio]pyridine-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1281/0058524 [DBID]
EU-0017990 [DBID]
ZINC00062988 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 452.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.6±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4180.79
    ACD/KOC (pH 5.5): 13604.55
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4181.01
    ACD/KOC (pH 7.4): 13605.24
    Polar Surface Area: 62 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 51.9±5.0 dyne/cm
    Molar Volume: 263.2±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-008  (Modified Grain method)
    Subcooled liquid VP: 1.95E-006 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):  0.07865
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9775
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9481  (months      )
   Biowin4 (Primary Survey Model) :   3.0620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0853
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2286
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 12.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9402 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+005
      Log Koc:  5.251 

 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 = 3.762 (BCF = 5786)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.196E+004  hours   (3415 days)
    Half-Life from Model Lake : 8.942E+005  hours   (3.726E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0347          10.3         1000       
   Water     3.19            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 4.36e+003 hr

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