ChemSpider 2D Image | 2-(2-Pyrimidinylsulfanyl)-1-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone | C19H23N3OS

2-(2-Pyrimidinylsulfanyl)-1-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC19H23N3OS
  • Average mass341.470 Da
  • Monoisotopic mass341.156189 Da
  • ChemSpider ID2192416

More details:

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

2-(2-Pyrimidinylsulfanyl)-1-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-(2-Pyrimidinylsulfanyl)-1-(2,2,4,6-tétraméthyl-3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-(2-Pyrimidinylsulfanyl)-1-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
2-(pyrimidin-2-ylsulfanyl)-1-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1(2H)-yl)ethanone
Ethanone, 1-(3,4-dihydro-2,2,4,6-tetramethyl-1(2H)-quinolinyl)-2-(2-pyrimidinylthio)- [ACD/Index Name]
2-(Pyrimidin-2-ylsulfanyl)-1-(2,2,4,6-tetramethyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
2,2,4,6-tetramethyl-1-[(2-pyrimidinylthio)acetyl]-1,2,3,4-tetrahydroquinoline
2,2,4,6-tetramethyl-1-[(pyrimidin-2-ylthio)acetyl]-1,2,3,4-tetrahydroquinoline
2-pyrimidin-2-ylsulfanyl-1-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone
2-pyrimidin-2-ylthio-1-(2,2,4,6-tetramethyl(1,2,3,4-tetrahydroquinolyl))ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03787373 [DBID]
EU-0013002 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.5±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 98.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 997.08
    ACD/KOC (pH 5.5): 4876.01
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 997.30
    ACD/KOC (pH 7.4): 4877.07
    Polar Surface Area: 71 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 281.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  3.018
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.124E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -9.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7205
   Biowin2 (Non-Linear Model)     :   0.5701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0285  (months      )
   Biowin4 (Primary Survey Model) :   3.2700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0419
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4245
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  5.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7002 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9952
      Log Koc:  3.998 

 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 = 2.333 (BCF = 215.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+008  hours   (4.755E+006 days)
    Half-Life from Model Lake : 1.245E+009  hours   (5.188E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.000328        8.64         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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