ChemSpider 2D Image | 1-(Phenylsulfonyl)-3-pyrazolidinone | C9H10N2O3S

1-(Phenylsulfonyl)-3-pyrazolidinone

  • Molecular FormulaC9H10N2O3S
  • Average mass226.252 Da
  • Monoisotopic mass226.041214 Da
  • ChemSpider ID1228539

More details:

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

1-(benzenesulfonyl)-3-pyrazolidinone
1-(Phenylsulfonyl)-3-pyrazolidinon [German] [ACD/IUPAC Name]
1-(Phenylsulfonyl)-3-pyrazolidinone [ACD/IUPAC Name]
1-(Phénylsulfonyl)-3-pyrazolidinone [French] [ACD/IUPAC Name]
3-Pyrazolidinone, 1-(phenylsulfonyl)- [ACD/Index Name]
1-(benzenesulfonyl)pyrazolidin-3-one
1-(phenylsulfonyl)tetrahydro-3H-pyrazol-3-one
477850-49-0 [RN]
MFCD00127085 [MDL number]

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

MLS000327857 [DBID]
SMR000168416 [DBID]
ZINC01402371 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.607
    Molar Refractivity: 55.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.42
    ACD/LogD (pH 5.5): -0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.25
    ACD/LogD (pH 7.4): -0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.22
    Polar Surface Area: 75 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 159.6±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-006 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):  3133
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3984e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -9.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7679
   Biowin2 (Non-Linear Model)     :   0.8313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2534
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3371
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 9.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.000485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.0374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1491 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.7
      Log Koc:  2.565 

 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+008  hours   (6.635E+006 days)
    Half-Life from Model Lake : 1.737E+009  hours   (7.239E+007 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       0.000128        9.12         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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