ChemSpider 2D Image | 8-Quinolinecarbothioamide | C10H8N2S

8-Quinolinecarbothioamide

  • Molecular FormulaC10H8N2S
  • Average mass188.249 Da
  • Monoisotopic mass188.040817 Da
  • ChemSpider ID15406986

More details:

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

62216-06-2 [RN]
8-Chinolincarbothioamid [German] [ACD/IUPAC Name]
8-Quinoléinecarbothioamide [French] [ACD/IUPAC Name]
8-Quinolinecarbothioamide [ACD/Index Name] [ACD/IUPAC Name]
Quinoline-8-carbothioamide
[62216-06-2] [RN]
MFCD06738915
min. 95%
QUINOLINE-8-CARBOTHIOIC ACID AMIDE
quinoline-8-thiocarboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 374.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.5±25.7 °C
    Index of Refraction: 1.750
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.59
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.45
    ACD/KOC (pH 5.5): 186.49
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.48
    ACD/KOC (pH 7.4): 187.10
    Polar Surface Area: 71 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 74.5±3.0 dyne/cm
    Molar Volume: 143.3±3.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000179 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):  1.415e+004
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.221E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -8.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8681
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.2138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3044
 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):  0.0239 Pa (0.000179 mm Hg)
  Log Koa (Koawin est  ): 10.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.00793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00452 
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5563 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  735.5
      Log Koc:  2.867 

 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 = 0.704 (BCF = 5.062)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+007  hours   (6.681E+005 days)
    Half-Life from Model Lake : 1.749E+008  hours   (7.288E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000516        5.51         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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