ChemSpider 2D Image | 1-[(Phenylsulfonyl)acetyl]-2-pyrrolidinone | C12H13NO4S

1-[(Phenylsulfonyl)acetyl]-2-pyrrolidinone

  • Molecular FormulaC12H13NO4S
  • Average mass267.301 Da
  • Monoisotopic mass267.056519 Da
  • ChemSpider ID349627

More details:

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

1-(2-(Phenylsulfonyl)acetyl)pyrrolidin-2-one
1-[(Phenylsulfonyl)acetyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-[(Phenylsulfonyl)acetyl]-2-pyrrolidinone [ACD/IUPAC Name]
1-[2-(Phénylsulfonyl)acétyl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-[2-(phenylsulfonyl)acetyl]- [ACD/Index Name]
907969-47-5 [RN]
1-((Phenylsulfonyl)acetyl)-2-pyrrolidinone
1-(2-BENZENESULFONYL-ACETYL)-PYRROLIDIN-2-ONE
1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-one
MFCD27991327

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

AIDS152828 [DBID]
AIDS-152828 [DBID]
NCI60_034971 [DBID]
NSC697915 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 512.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.5±27.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 65.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 2.04
    ACD/KOC (pH 5.5): 57.94
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 2.04
    ACD/KOC (pH 7.4): 57.94
    Polar Surface Area: 80 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 193.7±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  5.577e+004
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7484
   Biowin2 (Non-Linear Model)     :   0.7334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0666
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2431
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 9.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.00136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.0978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3142 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.8
      Log Koc:  2.405 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.658E+008  hours   (3.191E+007 days)
    Half-Life from Model Lake : 8.354E+009  hours   (3.481E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000185        9.4          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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