ChemSpider 2D Image | 5-(Piperidine-1-carbonyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-one | C17H22N2O4S

5-(Piperidine-1-carbonyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-one

  • Molecular FormulaC17H22N2O4S
  • Average mass350.433 Da
  • Monoisotopic mass350.130035 Da
  • ChemSpider ID2229019

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

1-[(4-Methylphenyl)sulfonyl]-5-(1-piperidinylcarbonyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-5-(1-piperidinylcarbonyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-5-(1-pipéridinylcarbonyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-[(4-methylphenyl)sulfonyl]-5-(1-piperidinylcarbonyl)- [ACD/Index Name]
5-(Piperidine-1-carbonyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-one
1-(4-METHYLBENZENESULFONYL)-5-(PIPERIDINE-1-CARBONYL)PYRROLIDIN-2-ONE
1-(4-methylphenyl)sulfonyl-5-(piperidine-1-carbonyl)pyrrolidin-2-one
1-[(4-methylphenyl)sulfonyl]-5-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
1-[(4-methylphenyl)sulfonyl]-5-(piperidylcarbonyl)pyrrolidin-2-one
MFCD03820483
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08979979 [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: 552.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.7±32.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 90.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.99
    ACD/KOC (pH 5.5): 241.66
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.99
    ACD/KOC (pH 7.4): 241.66
    Polar Surface Area: 83 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 264.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  377.6
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.748E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -8.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8455
   Biowin2 (Non-Linear Model)     :   0.7860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0211
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2859
 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):  4.67E-007 Pa (3.5E-009 mm Hg)
  Log Koa (Koawin est  ): 10.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43 
       Octanol/air (Koa) model:  0.0034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2232 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6232
      Log Koc:  3.795 

 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 = 0.393 (BCF = 2.473)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.362E+007  hours   (9.842E+005 days)
    Half-Life from Model Lake : 2.577E+008  hours   (1.074E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.107           4.33         1000       
   Water     37.2            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 925 hr

    Click to predict properties on the Chemicalize site


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