ChemSpider 2D Image | [2-(5-Chloro-2-thienyl)-4-quinolinyl](4-morpholinyl)methanone | C18H15ClN2O2S

[2-(5-Chloro-2-thienyl)-4-quinolinyl](4-morpholinyl)methanone

  • Molecular FormulaC18H15ClN2O2S
  • Average mass358.842 Da
  • Monoisotopic mass358.054260 Da
  • ChemSpider ID882465

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

[2-(5-Chlor-2-thienyl)-4-chinolinyl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
[2-(5-Chloro-2-thiényl)-4-quinoléinyl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
[2-(5-Chloro-2-thienyl)-4-quinolinyl](4-morpholinyl)methanone [ACD/IUPAC Name]
[2-(5-Chloro-2-thienyl)quinolin-4-yl](morpholin-4-yl)methanone
Methanone, [2-(5-chloro-2-thienyl)-4-quinolinyl]-4-morpholinyl- [ACD/Index Name]
(2-(5-chlorothiophen-2-yl)quinolin-4-yl)(morpholino)methanone
[2-(5-chlorothiophen-2-yl)quinolin-4-yl](morpholin-4-yl)methanone
[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-morpholin-4-ylmethanone
[2-(5-Chloro-thiophen-2-yl)-quinolin-4-yl]-morpholin-4-yl-methanone
2-(5-chloro(2-thienyl))(4-quinolyl) morpholin-4-yl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37173195 [DBID]
EU-0021918 [DBID]
ZINC00689290 [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: 572.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.0±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 107.02
    ACD/KOC (pH 5.5): 986.93
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 107.04
    ACD/KOC (pH 7.4): 987.13
    Polar Surface Area: 71 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 259.6±3.0 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-011  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  26.04
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.59 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -13.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2571
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1367  (months      )
   Biowin4 (Primary Survey Model) :   3.3604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0847
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5394
 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):  1.05E-006 Pa (7.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  1.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1097 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.389E+004
      Log Koc:  4.143 

 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 = 1.394 (BCF = 24.79)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.838E+012  hours   (1.599E+011 days)
    Half-Life from Model Lake : 4.187E+013  hours   (1.744E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       2.6e-007        3.83         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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