ChemSpider 2D Image | 2,2,4-Trimethyl-6-(phenylsulfanyl)-1,2-dihydroquinoline | C18H19NS

2,2,4-Trimethyl-6-(phenylsulfanyl)-1,2-dihydroquinoline

  • Molecular FormulaC18H19NS
  • Average mass281.415 Da
  • Monoisotopic mass281.123810 Da
  • ChemSpider ID9725700

More details:

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

2,2,4-Trimethyl-6-(phenylsulfanyl)-1,2-dihydrochinolin [German] [ACD/IUPAC Name]
2,2,4-Triméthyl-6-(phénylsulfanyl)-1,2-dihydroquinoléine [French] [ACD/IUPAC Name]
2,2,4-Trimethyl-6-(phenylsulfanyl)-1,2-dihydroquinoline [ACD/IUPAC Name]
Quinoline, 1,2-dihydro-2,2,4-trimethyl-6-(phenylthio)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 439.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.4±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5722.16
ACD/KOC (pH 5.5): 16981.56
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5780.86
ACD/KOC (pH 7.4): 17155.75
Polar Surface Area: 37 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 244.1±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-007  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  0.2595
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.294E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -6.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3240
   Biowin2 (Non-Linear Model)     :   0.0563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1420
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6335
 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):  0.00103 Pa (7.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.095 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5722 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.186E+004
      Log Koc:  4.791 

 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 = 3.612 (BCF = 4094)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.457E+004  hours   (2274 days)
    Half-Life from Model Lake : 5.954E+005  hours   (2.481E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.0192          1.02         1000       
   Water     6.16            900          1000       
   Soil      46.4            1.8e+003     1000       
   Sediment  47.5            8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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