ChemSpider 2D Image | 2-mercapto-5,6,7,8-tetrahydroquinoline-3-carbonitrile | C10H10N2S

2-mercapto-5,6,7,8-tetrahydroquinoline-3-carbonitrile

  • Molecular FormulaC10H10N2S
  • Average mass190.265 Da
  • Monoisotopic mass190.056473 Da
  • ChemSpider ID1362321

More details:

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

112629-69-3 [RN]
2-mercapto-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-sulfanylidene-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
2-Thioxo-1,2,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Thioxo-1,2,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Thioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
2-thioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
3-Quinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-2-thioxo- [ACD/Index Name]
More...

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

AG-664/25098044 [DBID]
MLS000392017 [DBID]
SMR000102537 [DBID]
ZINC02025631 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 369.9±35.0 °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±25.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 54.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.49
    ACD/KOC (pH 5.5): 280.83
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.35
    ACD/KOC (pH 7.4): 263.45
    Polar Surface Area: 68 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 62.1±5.0 dyne/cm
    Molar Volume: 149.5±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 2.09E-005 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):  5769
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13424 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.509E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -5.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1741
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4295
   Biowin6 (MITI Non-Linear Model):   0.2947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2854
 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):  0.00279 Pa (2.09E-005 mm Hg)
  Log Koa (Koawin est  ): 6.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  6.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0374 
       Mackay model           :  0.0793 
       Octanol/air (Koa) model:  5.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0421 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.757 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.2
      Log Koc:  1.814 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+004  hours   (644.7 days)
    Half-Life from Model Lake : 1.689E+005  hours   (7038 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.126           1.81         1000       
   Water     49.6            900          1000       
   Soil      50.2            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 637 hr

    Click to predict properties on the Chemicalize site


    Advertisement