ChemSpider 2D Image | 1-Ethyl-3-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile | C23H20N2O3S

1-Ethyl-3-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile

  • Molecular FormulaC23H20N2O3S
  • Average mass404.482 Da
  • Monoisotopic mass404.119476 Da
  • ChemSpider ID850045

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

1-Ethyl-3-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydro-4-isochinolincarbonitril [German] [ACD/IUPAC Name]
1-Éthyl-3-{[2-oxo-2-(2-oxo-2H-chromén-3-yl)éthyl]sulfanyl}-5,6,7,8-tétrahydro-4-isoquinoléinecarbonitrile [French] [ACD/IUPAC Name]
1-Ethyl-3-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile [ACD/IUPAC Name]
1-ethyl-3-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
4-Isoquinolinecarbonitrile, 1-ethyl-5,6,7,8-tetrahydro-3-[[2-oxo-2-(2-oxo-2H-1-benzopyran-3-yl)ethyl]thio]- [ACD/Index Name]
1-Ethyl-3-[2-oxo-2-(2-oxo-2H-chromen-3-yl)-ethylsulfanyl]-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile
1-ethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
1-ethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylthio]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
315245-95-5 [RN]
AC1LJVFI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36645062 [DBID]
BAS 00779602 [DBID]
ZINC00625540 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 612.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.2±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 110.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1361.20
    ACD/KOC (pH 5.5): 6093.39
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1361.22
    ACD/KOC (pH 7.4): 6093.46
    Polar Surface Area: 105 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 68.7±5.0 dyne/cm
    Molar Volume: 299.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.51E-010 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):  0.4216
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057926 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -14.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1519
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1887  (months      )
   Biowin4 (Primary Survey Model) :   3.2672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0756
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4964
 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):  4.68E-008 Pa (3.51E-010 mm Hg)
  Log Koa (Koawin est  ): 18.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.1 
       Octanol/air (Koa) model:  1.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9530 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.134 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.95E+004
      Log Koc:  4.775 

 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 = 2.512 (BCF = 324.9)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.506E+013  hours   (6.274E+011 days)
    Half-Life from Model Lake : 1.643E+014  hours   (6.844E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.51e-006       4.24         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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