ChemSpider 2D Image | 8-Prop-2-ynylsulfanyl-quinoline | C12H9NS

8-Prop-2-ynylsulfanyl-quinoline

  • Molecular FormulaC12H9NS
  • Average mass199.272 Da
  • Monoisotopic mass199.045563 Da
  • ChemSpider ID2402762

More details:

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

8-(2-Propin-1-ylsulfanyl)chinolin [German] [ACD/IUPAC Name]
8-(2-Propyn-1-ylsulfanyl)quinoléine [French] [ACD/IUPAC Name]
8-(2-Propyn-1-ylsulfanyl)quinoline [ACD/IUPAC Name]
8-Prop-2-ynylsulfanyl-quinoline
Quinoline, 8-(2-propyn-1-ylthio)- [ACD/Index Name]
66486-99-5 [RN]
8-(2-propynylsulfanyl)quinoline
8-(prop-2-yn-1-ylsulfanyl)quinoline
8-prop-2-ynylsulfanylquinoline
AC1MK5WH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04456355 [DBID]
EU-0001747 [DBID]
ZINC04426523 [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: 336.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 157.2±22.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 61.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.05
    ACD/KOC (pH 5.5): 965.66
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.67
    ACD/KOC (pH 7.4): 971.34
    Polar Surface Area: 38 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 165.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000305 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):  132.4
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.882E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -6.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6527
   Biowin2 (Non-Linear Model)     :   0.5446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7588  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2180
   Biowin6 (MITI Non-Linear Model):   0.1114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2895
 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):  0.0407 Pa (0.000305 mm Hg)
  Log Koa (Koawin est  ): 9.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-005 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00266 
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  0.089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.0708 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.441 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.997E+004
      Log Koc:  4.300 

 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 = 1.575 (BCF = 37.55)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+005  hours   (7862 days)
    Half-Life from Model Lake : 2.059E+006  hours   (8.578E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0609          2.88         1000       
   Water     18.8            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.286           3.24e+003    0          
     Persistence Time: 675 hr

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