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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