ChemSpider 2D Image | 1-methanesulfonylpiperidin-4-one | C6H11NO3S

1-methanesulfonylpiperidin-4-one

  • Molecular FormulaC6H11NO3S
  • Average mass177.221 Da
  • Monoisotopic mass177.045959 Da
  • ChemSpider ID11324181

More details:

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

1-(Methylsulfonyl)-4-piperidinon [German] [ACD/IUPAC Name]
1-(Methylsulfonyl)-4-piperidinone [ACD/IUPAC Name]
1-(Méthylsulfonyl)-4-pipéridinone [French] [ACD/IUPAC Name]
1-(methylsulfonyl)piperidin-4-one
1-methanesulfonylpiperidin-4-one
218780-53-1 [RN]
4-Piperidinone, 1-(methylsulfonyl)- [ACD/Index Name]
MFCD08061935 [MDL number]
?1-N-(Methylsulfonyl)-4-piperidinone
[218780-53-1] [RN]
More...

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

CCRIS 4693 [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: 320.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 147.6±30.7 °C
    Index of Refraction: 1.522
    Molar Refractivity: 40.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.84
    ACD/LogD (pH 5.5): -0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.70
    ACD/LogD (pH 7.4): -0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.70
    Polar Surface Area: 63 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 48.9±5.0 dyne/cm
    Molar Volume: 133.1±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000323  (Modified Grain method)
    Subcooled liquid VP: 0.00153 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):  4.8e+005
       log Kow used: -1.09 (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 :   4.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -6.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6700
   Biowin2 (Non-Linear Model)     :   0.5098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3820
   Biowin6 (MITI Non-Linear Model):   0.3118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1154
 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):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 5.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  9.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5364 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+005  hours   (8099 days)
    Half-Life from Model Lake : 2.121E+006  hours   (8.835E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0792          3.64         1000       
   Water     40.3            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 523 hr

    Click to predict properties on the Chemicalize site


    Advertisement