ChemSpider 2D Image | 2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]thio}-1-morpholinoethan-1-one | C17H19N3O3S

2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]thio}-1-morpholinoethan-1-one

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID567507

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2-[[4-(4-methoxyphenyl)-2-pyrimidinyl]thio]-1-(4-morpholinyl)ethanone
2-[4-(4-Methoxy-phenyl)-pyrimidin-2-ylsulfanyl]-1-morpholin-4-yl-ethanone
2-{[4-(4-Methoxyphenyl)-2-pyrimidinyl]sulfanyl}-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-{[4-(4-Methoxyphenyl)-2-pyrimidinyl]sulfanyl}-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-{[4-(4-Méthoxyphényl)-2-pyrimidinyl]sulfanyl}-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]thio}-1-morpholinoethan-1-one
Ethanone, 2-[[4-(4-methoxyphenyl)-2-pyrimidinyl]thio]-1-(4-morpholinyl)- [ACD/Index Name]
2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
2-[4-(4-methoxyphenyl)pyrimidin-2-ylthio]-1-morpholin-4-ylethan-1-one
2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07850950 [DBID]
Maybridge4_002673 [DBID]
MLS000035273 [DBID]
SMR000008160 [DBID]
ZINC00171542 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.2±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 92.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.84
    ACD/KOC (pH 5.5): 376.47
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.84
    ACD/KOC (pH 7.4): 376.47
    Polar Surface Area: 90 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 260.5±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) =  1.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
        Subcooled liquid VP: 2.73E-008 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):  595.9
           log Kow used: 1.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13391 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.54E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.105E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.22  (KowWin est)
      Log Kaw used:  -14.511  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.731
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5778
       Biowin2 (Non-Linear Model)     :   0.4047
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3148  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1859
       Biowin6 (MITI Non-Linear Model):   0.0381
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9172
     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):  3.64E-006 Pa (2.73E-008 mm Hg)
      Log Koa (Koawin est  ): 15.731
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.824 
           Octanol/air (Koa) model:  1.32E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.967 
           Mackay model           :  0.985 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  80.0534 E-12 cm3/molecule-sec
          Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.603 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  878
          Log Koc:  2.944 
    
     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 = 0.242 (BCF = 1.745)
           log Kow used: 1.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.443E+013  hours   (6.013E+011 days)
        Half-Life from Model Lake : 1.574E+014  hours   (6.56E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       4.34e-008       3.21         1000       
       Water     37.7            900          1000       
       Soil      62.2            1.8e+003     1000       
       Sediment  0.0845          8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

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