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Search term: YWOBTEHNVMIYGH (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone | C19H17N3O2S

1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

  • Molecular FormulaC19H17N3O2S
  • Average mass351.422 Da
  • Monoisotopic mass351.104156 Da
  • ChemSpider ID2179214

More details:






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

1-(3,4-Dihydro-2(1H)-isochinolinyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinoléinyl)-2-[(5-phényl-1,3,4-oxadiazol-2-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
Ethanone, 1-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]- [ACD/Index Name]
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
2-(5-phenyl(1,3,4-oxadiazol-2-ylthio))-1-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one
2-{[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-1,2,3,4-tetrahydroisoquinoline
356082-33-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03181831 [DBID]
EU-0043306 [DBID]
MLS000062296 [DBID]
SMR000071112 [DBID]
ZINC04197631 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 578.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.8±32.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 97.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.33
    ACD/KOC (pH 5.5): 1364.86
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.33
    ACD/KOC (pH 7.4): 1364.86
    Polar Surface Area: 85 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 257.3±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) =  2.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  538.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.8E-011  (Modified Grain method)
        Subcooled liquid VP: 2.91E-009 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):  38.18
           log Kow used: 2.58 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18.219 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.84E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.180E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.58  (KowWin est)
      Log Kaw used:  -14.124  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.704
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9732
       Biowin2 (Non-Linear Model)     :   0.9563
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3155  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1750
       Biowin6 (MITI Non-Linear Model):   0.0053
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5956
     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):  3.88E-007 Pa (2.91E-009 mm Hg)
      Log Koa (Koawin est  ): 16.704
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.73 
           Octanol/air (Koa) model:  1.24E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  43.4425 E-12 cm3/molecule-sec
          Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.955 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.365E+005
          Log Koc:  5.135 
    
     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 = 1.285 (BCF = 19.28)
           log Kow used: 2.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.965E+012  hours   (2.485E+011 days)
        Half-Life from Model Lake : 6.507E+013  hours   (2.711E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.34  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.24  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       6.97e-007       5.91         1000       
       Water     15.3            900          1000       
       Soil      84.5            1.8e+003     1000       
       Sediment  0.146           8.1e+003     0          
         Persistence Time: 1.68e+003 hr
    
    
    
    
                        

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