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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

More details:

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

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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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