ChemSpider 2D Image | 5-(2-Quinolinyl)-1,3,4-oxadiazole-2(3H)-thione | C11H7N3OS

5-(2-Quinolinyl)-1,3,4-oxadiazole-2(3H)-thione

  • Molecular FormulaC11H7N3OS
  • Average mass229.258 Da
  • Monoisotopic mass229.030975 Da
  • ChemSpider ID1532196

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 5-(2-quinolinyl)- [ACD/Index Name]
5-(2-Chinolinyl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-(2-Quinoléinyl)-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-(2-Quinolinyl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
5-(2-quinolyl)-1,3,4-oxadiazole-2-thiol
5-(quinolin-2-yl)-1,3,4-oxadiazole-2-thiol
5-Quinolin-2-yl-[1,3,4]oxadiazole-2-thiol
5-quinolin-2-yl-1,3,4-oxadiazole-2(3H)-thione
5-quinolin-2-yl-3H-1,3,4-oxadiazole-2-thione
839686-38-3 [RN]
More...

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

A3919/0166754 [DBID]
MLS000046883 [DBID]
SMR000032894 [DBID]
ZINC02433090 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 369.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 177.5±25.7 °C
    Index of Refraction: 1.765
    Molar Refractivity: 63.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 37.39
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.22
    Polar Surface Area: 79 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 153.5±7.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.15E-007 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):  322.1
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.203E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6384
   Biowin2 (Non-Linear Model)     :   0.4386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0794
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  2.87E-005 Pa (2.15E-007 mm Hg)
  Log Koa (Koawin est  ): 11.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.791 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5563 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.3
      Log Koc:  2.420 

 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 = 1.085 (BCF = 12.15)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.524E+007  hours   (3.552E+006 days)
    Half-Life from Model Lake : 9.299E+008  hours   (3.875E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.00057         2.9          1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement