ChemSpider 2D Image | 2,6-dimethylquinoline-4-thiol | C11H11NS

2,6-dimethylquinoline-4-thiol

  • Molecular FormulaC11H11NS
  • Average mass189.277 Da
  • Monoisotopic mass189.061218 Da
  • ChemSpider ID691164

More details:

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

2,6-Dimethyl-4(1H)-chinolinthion [German] [ACD/IUPAC Name]
2,6-Diméthyl-4(1H)-quinoléinethione [French] [ACD/IUPAC Name]
2,6-Dimethyl-4(1H)-quinolinethione [ACD/IUPAC Name]
2,6-dimethylquinoline-4-thiol
4(1H)-Quinolinethione, 2,6-dimethyl- [ACD/Index Name]
2,6-Dimethyl-Quinoline-4-Thiol
332150-31-9 [RN]
MFCD01143225

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

BAS 00733514 [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: 296.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 132.8±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 58.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.87
ACD/KOC (pH 5.5): 939.26
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.88
ACD/KOC (pH 7.4): 939.34
Polar Surface Area: 44 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 158.8±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  337.2
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  633.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.903E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -3.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4784
   Biowin2 (Non-Linear Model)     :   0.2672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0641
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2529
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 6.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  4.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  3.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1456 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.43
      Log Koc:  1.900 

 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 = 1.254 (BCF = 17.95)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      174.3  hours   (7.261 days)
    Half-Life from Model Lake :       2016  hours   (84.01 days)

 Removal In Wastewater Treatment:
    Total removal:               3.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.11            2.04         1000       
   Water     22.8            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.201           8.1e+003     0          
     Persistence Time: 923 hr

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