ChemSpider 2D Image | 2-{[2-Oxo-2-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-quinolinyl)ethyl]sulfanyl}-6-phenyl-4(1H)-pyrimidinone | C25H27N3O2S

2-{[2-Oxo-2-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-quinolinyl)ethyl]sulfanyl}-6-phenyl-4(1H)-pyrimidinone

  • Molecular FormulaC25H27N3O2S
  • Average mass433.566 Da
  • Monoisotopic mass433.182404 Da
  • ChemSpider ID4344167

More details:

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

2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]-1-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1(2H)-yl)ethanone
2-{[2-Oxo-2-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-chinolinyl)ethyl]sulfanyl}-6-phenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-{[2-Oxo-2-(2,2,4,6-tétraméthyl-3,4-dihydro-1(2H)-quinoléinyl)éthyl]sulfanyl}-6-phényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-{[2-Oxo-2-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-quinolinyl)ethyl]sulfanyl}-6-phenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[[2-(3,4-dihydro-2,2,4,6-tetramethyl-1(2H)-quinolinyl)-2-oxoethyl]thio]-6-phenyl- [ACD/Index Name]
Ethanone, 1-(3,4-dihydro-2,2,4,6-tetramethyl-1(2H)-quinolinyl)-2-[(4-hydroxy-6-phenyl-2-pyrimidinyl)thio]-
2-(4-Hydroxy-6-phenyl-pyrimidin-2-ylsulfanyl)-1-(2,2,4,6-tetramethyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
2-[2-oxo-2-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1-yl)ethyl]sulfanyl-6-phenyl-1H-pyrimidin-4-one
2-{[2-oxo-2-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1(2H)-yl)ethyl]thio}-6-phenylpyrimidin-4-ol
371206-21-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 630.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 335.1±34.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.64
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2068.26
    ACD/KOC (pH 5.5): 8119.03
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 488.76
    ACD/KOC (pH 7.4): 1918.65
    Polar Surface Area: 87 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 351.9±7.0 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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-016  (Modified Grain method)
    Subcooled liquid VP: 4.83E-013 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):  0.4277
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.829E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -13.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8048
   Biowin2 (Non-Linear Model)     :   0.6842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8470  (months      )
   Biowin4 (Primary Survey Model) :   3.1420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2095
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4707
 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):  6.44E-011 Pa (4.83E-013 mm Hg)
  Log Koa (Koawin est  ): 17.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+004 
       Octanol/air (Koa) model:  8.73E+004 
   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 = 112.9995 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 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    :  3.171E+006
      Log Koc:  6.501 

 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 = 2.587 (BCF = 386.3)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.524E+011  hours   (3.968E+010 days)
    Half-Life from Model Lake : 1.039E+013  hours   (4.329E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0158          1.94         1000       
   Water     9.5             1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  5.47            1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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