ChemSpider 2D Image | 4,8-Dimethyl-2-[(4-methylphenyl)sulfanyl]quinoline | C18H17NS

4,8-Dimethyl-2-[(4-methylphenyl)sulfanyl]quinoline

  • Molecular FormulaC18H17NS
  • Average mass279.399 Da
  • Monoisotopic mass279.108185 Da
  • ChemSpider ID1218831

More details:

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

4,8-Dimethyl-2-[(4-methylphenyl)sulfanyl]chinolin [German] [ACD/IUPAC Name]
4,8-Diméthyl-2-[(4-méthylphényl)sulfanyl]quinoléine [French] [ACD/IUPAC Name]
4,8-Dimethyl-2-[(4-methylphenyl)sulfanyl]quinoline [ACD/IUPAC Name]
Quinoline, 4,8-dimethyl-2-[(4-methylphenyl)thio]- [ACD/Index Name]
338749-88-5 [RN]
4,8-dimethyl-2-quinolinyl 4-methylphenyl sulfide
MFCD01316258 [MDL number]

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

ZINC01389603 [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: 450.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 226.4±27.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 88.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 14075.22
    ACD/KOC (pH 5.5): 32405.25
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 14124.51
    ACD/KOC (pH 7.4): 32518.73
    Polar Surface Area: 38 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 53.4±5.0 dyne/cm
    Molar Volume: 238.7±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-007  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  0.1033
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.943E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -5.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7785
   Biowin2 (Non-Linear Model)     :   0.6841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0710
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0427
 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):  0.000476 Pa (3.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  0.0344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6862 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.552E+005
      Log Koc:  5.744 

 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 = 3.983 (BCF = 9619)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4662  hours   (194.2 days)
    Half-Life from Model Lake :   5.1E+004  hours   (2125 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0481          2.86         1000       
   Water     3.72            900          1000       
   Soil      35.4            1.8e+003     1000       
   Sediment  60.9            8.1e+003     0          
     Persistence Time: 2.58e+003 hr

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