ChemSpider 2D Image | (2,6-Dimethyl-4-morpholinyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone | C18H26N2O4S

(2,6-Dimethyl-4-morpholinyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID2203589

More details:

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

(2,6-Dimethyl-4-morpholinyl)[1-(phenylsulfonyl)-4-piperidinyl]methanon [German] [ACD/IUPAC Name]
(2,6-Dimethyl-4-morpholinyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone [ACD/IUPAC Name]
(2,6-Diméthyl-4-morpholinyl)[1-(phénylsulfonyl)-4-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
(2,6-Dimethylmorpholin-4-yl)[1-(phenylsulfonyl)piperidin-4-yl]methanone
Methanone, (2,6-dimethyl-4-morpholinyl)[1-(phenylsulfonyl)-4-piperidinyl]- [ACD/Index Name]
(2,6-dimethylmorpholino)(1-(phenylsulfonyl)piperidin-4-yl)methanone
(2,6-dimethylmorpholino)[1-(phenylsulfonyl)-4-piperidinyl]methanone
[1-(benzenesulfonyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
2,6-dimethyl-4-{[1-(phenylsulfonyl)-4-piperidinyl]carbonyl}morpholine
2,6-dimethylmorpholin-4-yl 1-(phenylsulfonyl)(4-piperidyl) ketone
More...

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

AF-399/13948005 [DBID]
Bionet1_004459 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 548.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.5±32.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 96.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.65
    ACD/KOC (pH 5.5): 304.00
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.65
    ACD/KOC (pH 7.4): 304.00
    Polar Surface Area: 75 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 300.6±3.0 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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  275.7
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1384.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.649E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5640
   Biowin2 (Non-Linear Model)     :   0.2434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0524
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0089
 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):  4.15E-006 Pa (3.11E-008 mm Hg)
  Log Koa (Koawin est  ): 13.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  9.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8135 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2919
      Log Koc:  3.465 

 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 = 0.429 (BCF = 2.683)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.026E+010  hours   (2.511E+009 days)
    Half-Life from Model Lake : 6.574E+011  hours   (2.739E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       8.78e-006       2.96         1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement