ChemSpider 2D Image | 4-Phenyl-2(1H)-quinolinethione | C15H11NS

4-Phenyl-2(1H)-quinolinethione

  • Molecular FormulaC15H11NS
  • Average mass237.320 Da
  • Monoisotopic mass237.061218 Da
  • ChemSpider ID2940244

More details:

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

2(1H)-Quinolinethione, 4-phenyl- [ACD/Index Name]
4-Phenyl-2(1H)-chinolinthion [German] [ACD/IUPAC Name]
4-Phényl-2(1H)-quinoléinethione [French] [ACD/IUPAC Name]
4-Phenyl-2(1H)-quinolinethione [ACD/IUPAC Name]
4-Phenylquinoline-2(1H)-thione
27309-54-2 [RN]
4-Phenyl-1,2-dihydroquinoline-2-thione
4-phenyl-1H-quinoline-2-thione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 363.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.8±30.7 °C
Index of Refraction: 1.721
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 870.45
ACD/KOC (pH 5.5): 4424.52
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 868.95
ACD/KOC (pH 7.4): 4416.87
Polar Surface Area: 44 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 186.5±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  162.3
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -5.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9728
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2129
   Biowin6 (MITI Non-Linear Model):   0.0887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4460
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 8.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  7.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.00607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8383 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1522
      Log Koc:  3.183 

 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 = 1.314 (BCF = 20.58)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.819E+004  hours   (1174 days)
    Half-Life from Model Lake : 3.076E+005  hours   (1.282E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.0316          0.705        1000       
   Water     21.4            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.216           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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