ChemSpider 2D Image | 3-[(4-hydroxy-6-methylpyrimidin-2-yl)thio]-4-phenylquinolin-2(1H)-one | C20H15N3O2S

3-[(4-hydroxy-6-methylpyrimidin-2-yl)thio]-4-phenylquinolin-2(1H)-one

  • Molecular FormulaC20H15N3O2S
  • Average mass361.417 Da
  • Monoisotopic mass361.088501 Da
  • ChemSpider ID1106192

More details:

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

2(1H)-Quinolinone, 3-[(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)thio]-4-phenyl- [ACD/Index Name]
2(1H)-quinolinone, 3-[(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)thio]-4-phenyl-
3-[(4-hydroxy-6-methylpyrimidin-2-yl)thio]-4-phenylquinolin-2(1H)-one
3-[(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(6-Méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-(4-Methyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-4-phenyl-1H-quinolin-2-one
3-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-4-phenylquinolin-2(1H)-one
3-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-4-phenyl-2(1H)-quinolinone
3-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-4-phenylquinolin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000577159 [DBID]
SMR000197268 [DBID]
ZINC01148577 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.713
    Molar Refractivity: 103.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.71
    ACD/KOC (pH 5.5): 895.51
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 59.06
    ACD/KOC (pH 7.4): 564.39
    Polar Surface Area: 96 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 262.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-016  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  186.3
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.322E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -15.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9137
   Biowin2 (Non-Linear Model)     :   0.9143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1559
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5256
 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):  5.07E-011 Pa (3.8E-013 mm Hg)
  Log Koa (Koawin est  ): 16.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+004 
       Octanol/air (Koa) model:  1.43E+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 = 163.5233 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.337500 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.044 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    :  3.119E+005
      Log Koc:  5.494 

 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 = 0.610 (BCF = 4.072)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.275E+013  hours   (2.198E+012 days)
    Half-Life from Model Lake : 5.755E+014  hours   (2.398E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00116         0.627        1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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