ChemSpider 2D Image | 2-{[4-Methyl-6-(4-morpholinyl)-2-pyrimidinyl]sulfanyl}-1-(4-morpholinyl)ethanone | C15H22N4O3S

2-{[4-Methyl-6-(4-morpholinyl)-2-pyrimidinyl]sulfanyl}-1-(4-morpholinyl)ethanone

  • Molecular FormulaC15H22N4O3S
  • Average mass338.425 Da
  • Monoisotopic mass338.141266 Da
  • ChemSpider ID3312557

More details:

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

2-{[4-Methyl-6-(4-morpholinyl)-2-pyrimidinyl]sulfanyl}-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-{[4-Methyl-6-(4-morpholinyl)-2-pyrimidinyl]sulfanyl}-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-{[4-Méthyl-6-(4-morpholinyl)-2-pyrimidinyl]sulfanyl}-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[4-methyl-6-(4-morpholinyl)-2-pyrimidinyl]thio]-1-(4-morpholinyl)- [ACD/Index Name]
2-(4-methyl-6-morpholin-4-ylpyrimidin-2-ylthio)-1-morpholin-4-ylethan-1-one
2-{[4-METHYL-6-(MORPHOLIN-4-YL)PYRIMIDIN-2-YL]SULFANYL}-1-(MORPHOLIN-4-YL)ETHAN-1-ONE
2-{[4-METHYL-6-(MORPHOLIN-4-YL)PYRIMIDIN-2-YL]SULFANYL}-1-(MORPHOLIN-4-YL)ETHANONE
4-(6-methyl-2-{[2-(4-morpholinyl)-2-oxoethyl]thio}-4-pyrimidinyl)morpholine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 305.9±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 88.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.55
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 54.82
Polar Surface Area: 93 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 253.8±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  622.3
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -16.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0487
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0501  (months      )
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0070
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7225
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 15.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.2403 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.904 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.25
      Log Koc:  1.011 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.385E+014  hours   (2.244E+013 days)
    Half-Life from Model Lake : 5.875E+015  hours   (2.448E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.31e-010       0.763        1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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