ChemSpider 2D Image | 8-{[(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl]sulfanyl}quinoline | C19H24N2S

8-{[(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl]sulfanyl}quinoline

  • Molecular FormulaC19H24N2S
  • Average mass312.472 Da
  • Monoisotopic mass312.166016 Da
  • ChemSpider ID10048373

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

8-{[(1R,9aR)-Octahydro-2H-chinolizin-1-ylmethyl]sulfanyl}chinolin [German] [ACD/IUPAC Name]
8-{[(1R,9aR)-Octahydro-2H-quinolizin-1-ylméthyl]sulfanyl}quinoléine [French] [ACD/IUPAC Name]
8-{[(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl]sulfanyl}quinoline [ACD/IUPAC Name]
Quinoline, 8-[[[(1R,9aR)-octahydro-2H-quinolizin-1-yl]methyl]thio]- [ACD/Index Name]
132370-09-3 [RN]
8-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]quinoline

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.5±20.4 °C
    Index of Refraction: 1.647
    Molar Refractivity: 96.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 1.18
    ACD/KOC (pH 5.5): 5.21
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 4.81
    ACD/KOC (pH 7.4): 21.15
    Polar Surface Area: 41 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 264.5±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  5.506
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.239 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.755E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -9.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3935
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0406
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5466
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 14.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  44.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.0855 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.135E+006
      Log Koc:  6.055 

 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 = 3.162 (BCF = 1452)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.34E+007  hours   (3.058E+006 days)
    Half-Life from Model Lake : 8.007E+008  hours   (3.336E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.000157        1.72         1000       
   Water     8.05            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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