ChemSpider 2D Image | 2-[(3-Cyano-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]acetamide | C12H13N3OS

2-[(3-Cyano-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]acetamide

  • Molecular FormulaC12H13N3OS
  • Average mass247.316 Da
  • Monoisotopic mass247.077927 Da
  • ChemSpider ID2115829

More details:






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

2-[(3-Cyan-5,6,7,8-tetrahydro-2-chinolinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(3-Cyano-5,6,7,8-tétrahydro-2-quinoléinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-[(3-Cyano-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
Acetamide, 2-[(3-cyano-5,6,7,8-tetrahydro-2-quinolinyl)thio]- [ACD/Index Name]
2-(3-cyano-2-5,6,7,8-tetrahydroquinolylthio)acetamide
2-(3-Cyano-5,6,7,8-tetrahydro-quinolin-2-ylsulfanyl)-acetamide
2-[(3-cyano-5,6,7,8-tetrahydro-2-quinolinyl)thio]acetamide
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)thio]acetamide
314764-01-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/25050030 [DBID]
BAS 01862102 [DBID]
TimTec1_003010 [DBID]
ZINC03682848 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 467.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.5±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 66.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.29
    ACD/KOC (pH 5.5): 209.66
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.29
    ACD/KOC (pH 7.4): 209.66
    Polar Surface Area: 105 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 71.2±5.0 dyne/cm
    Molar Volume: 186.4±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) =  1.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  447.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
        Subcooled liquid VP: 5.56E-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):  886.8
           log Kow used: 1.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15331 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.11E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.000E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.38  (KowWin est)
      Log Kaw used:  -12.343  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.723
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1017
       Biowin2 (Non-Linear Model)     :   0.9983
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1522  (months      )
       Biowin4 (Primary Survey Model) :   3.4753  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1269
       Biowin6 (MITI Non-Linear Model):   0.0399
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3562
     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):  7.41E-005 Pa (5.56E-007 mm Hg)
      Log Koa (Koawin est  ): 13.723
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0405 
           Octanol/air (Koa) model:  13 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.594 
           Mackay model           :  0.764 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.6777 E-12 cm3/molecule-sec
          Half-Life =     0.844 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.124 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2828
          Log Koc:  3.451 
    
     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 = 0.360 (BCF = 2.292)
           log Kow used: 1.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.295E+010  hours   (3.456E+009 days)
        Half-Life from Model Lake : 9.049E+011  hours   (3.77E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       3.19e-007       20.2         1000       
       Water     37.1            1.44e+003    1000       
       Soil      62.8            2.88e+003    1000       
       Sediment  0.0897          1.3e+004     0          
         Persistence Time: 1.43e+003 hr
    
    
    
    
                        

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