ChemSpider 2D Image | 1-(2,6-Dimethyl-4-morpholinyl)-2-[(4-methylphenyl)sulfanyl]ethanone | C15H21NO2S

1-(2,6-Dimethyl-4-morpholinyl)-2-[(4-methylphenyl)sulfanyl]ethanone

  • Molecular FormulaC15H21NO2S
  • Average mass279.398 Da
  • Monoisotopic mass279.129303 Da
  • ChemSpider ID2225566

More details:

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

1-(2,6-Dimethyl-4-morpholinyl)-2-[(4-methylphenyl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(2,6-Dimethyl-4-morpholinyl)-2-[(4-methylphenyl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(2,6-Diméthyl-4-morpholinyl)-2-[(4-méthylphényl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(2,6-dimethylmorpholin-4-yl)-2-[(4-methylphenyl)sulfanyl]ethanone
Ethanone, 1-(2,6-dimethyl-4-morpholinyl)-2-[(4-methylphenyl)thio]- [ACD/Index Name]
1-(2,6-Dimethyl-morpholin-4-yl)-2-p-tolylsulfanyl-ethanone
1-(2,6-dimethylmorpholino)-2-(p-tolylthio)ethanone
2,6-dimethyl-4-{[(4-methylphenyl)thio]acetyl}morpholine
CHEMBL237615
MFCD05660787
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000064166 [DBID]
MLS-0043229.P002 [DBID]
SMR000076095 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 425.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.2±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 80.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.41
ACD/KOC (pH 5.5): 1130.75
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.41
ACD/KOC (pH 7.4): 1130.75
Polar Surface Area: 55 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 243.5±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-005 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):  185.3
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  421.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5320
   Biowin2 (Non-Linear Model)     :   0.2461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1979
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0368
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 12.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8763 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1280
      Log Koc:  3.107 

 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 = 1.049 (BCF = 11.21)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.396E+008  hours   (2.665E+007 days)
    Half-Life from Model Lake : 6.978E+009  hours   (2.907E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.46e-005       3.43         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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