ChemSpider 2D Image | 4-Methyl-2-[(4-methylphenyl)sulfanyl]quinoline | C17H15NS

4-Methyl-2-[(4-methylphenyl)sulfanyl]quinoline

  • Molecular FormulaC17H15NS
  • Average mass265.373 Da
  • Monoisotopic mass265.092529 Da
  • ChemSpider ID1218847

More details:

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

4-Methyl-2-[(4-methylphenyl)sulfanyl]chinolin [German] [ACD/IUPAC Name]
4-Méthyl-2-[(4-méthylphényl)sulfanyl]quinoléine [French] [ACD/IUPAC Name]
4-Methyl-2-[(4-methylphenyl)sulfanyl]quinoline [ACD/IUPAC Name]
Quinoline, 4-methyl-2-[(4-methylphenyl)thio]- [ACD/Index Name]
4-methylphenyl 4-methyl-2-quinolinyl sulfide
64789-02-2 [RN]
MFCD01316265 [MDL number]

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

ZINC01389619 [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: 435.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 217.2±24.6 °C
    Index of Refraction: 1.678
    Molar Refractivity: 84.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.79
    ACD/LogD (pH 5.5): 5.45
    ACD/BCF (pH 5.5): 8208.22
    ACD/KOC (pH 5.5): 22028.61
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 8236.02
    ACD/KOC (pH 7.4): 22103.25
    Polar Surface Area: 38 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 54.9±5.0 dyne/cm
    Molar Volume: 222.9±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-007  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  0.3642
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.452E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7305
   Biowin2 (Non-Linear Model)     :   0.5974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0795
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7663
 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):  0.000915 Pa (6.86E-006 mm Hg)
  Log Koa (Koawin est  ): 10.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9741 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.358E+005
      Log Koc:  5.526 

 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 = 3.562 (BCF = 3645)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5022  hours   (209.2 days)
    Half-Life from Model Lake : 5.492E+004  hours   (2288 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0931          4.5          1000       
   Water     6.82            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  46.1            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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