ChemSpider 2D Image | 1-(4-Methyl-1-piperidinyl)-2-{[5-(4-morpholinylsulfonyl)-2-pyridinyl]sulfanyl}ethanone | C17H25N3O4S2

1-(4-Methyl-1-piperidinyl)-2-{[5-(4-morpholinylsulfonyl)-2-pyridinyl]sulfanyl}ethanone

  • Molecular FormulaC17H25N3O4S2
  • Average mass399.528 Da
  • Monoisotopic mass399.128632 Da
  • ChemSpider ID11149336

More details:

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

1-(4-Methyl-1-piperidinyl)-2-{[5-(4-morpholinylsulfonyl)-2-pyridinyl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(4-Methyl-1-piperidinyl)-2-{[5-(4-morpholinylsulfonyl)-2-pyridinyl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(4-Méthyl-1-pipéridinyl)-2-{[5-(4-morpholinylsulfonyl)-2-pyridinyl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methyl-1-piperidinyl)-2-[[5-(4-morpholinylsulfonyl)-2-pyridinyl]thio]- [ACD/Index Name]
1-(4-METHYLPIPERIDIN-1-YL)-2-{[5-(MORPHOLINE-4-SULFONYL)PYRIDIN-2-YL]SULFANYL}ETHAN-1-ONE
1-(4-METHYLPIPERIDIN-1-YL)-2-{[5-(MORPHOLINE-4-SULFONYL)PYRIDIN-2-YL]SULFANYL}ETHANONE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 603.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 318.9±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.77
ACD/KOC (pH 5.5): 177.90
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.77
ACD/KOC (pH 7.4): 177.90
Polar Surface Area: 113 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 291.3±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.17E-009 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):  441.1
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -15.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2656
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0392  (months      )
   Biowin4 (Primary Survey Model) :   3.4483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1371
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6085
 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):  2.89E-007 Pa (2.17E-009 mm Hg)
  Log Koa (Koawin est  ): 16.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  2.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.1416 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6006
      Log Koc:  3.779 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.626E+013  hours   (2.344E+012 days)
    Half-Life from Model Lake : 6.138E+014  hours   (2.557E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.4e-007        2.31         1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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