ChemSpider 2D Image | 4-Fluoro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzenesulfonamide | C13H17FN2O3S

4-Fluoro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzenesulfonamide

  • Molecular FormulaC13H17FN2O3S
  • Average mass300.349 Da
  • Monoisotopic mass300.094391 Da
  • ChemSpider ID4966846

More details:






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

4-Fluor-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-fluoro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]- [ACD/Index Name]
1-(3-{[(4-fluorophenyl)sulfonyl]amino}propyl)pyrrolidin-2-one
4-FLUORO-N-[3-(2-OXOPYRROLIDIN-1-YL)PROPYL]BENZENE-1-SULFONAMIDE
4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
4-Fluoro-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-benzenesulfonamide
MFCD02556646

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 492.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.8±31.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 73.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.67
    ACD/KOC (pH 5.5): 104.84
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.67
    ACD/KOC (pH 7.4): 104.82
    Polar Surface Area: 75 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 229.6±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) =  1.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  447.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
        Subcooled liquid VP: 5.53E-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):  1461
           log Kow used: 1.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3161.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.17E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.921E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.08  (KowWin est)
      Log Kaw used:  -10.476  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.556
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0047
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0743  (months      )
       Biowin4 (Primary Survey Model) :   3.6333  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2029
       Biowin6 (MITI Non-Linear Model):   0.0011
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3956
     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):  7.37E-005 Pa (5.53E-007 mm Hg)
      Log Koa (Koawin est  ): 11.556
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0407 
           Octanol/air (Koa) model:  0.0883 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.595 
           Mackay model           :  0.765 
           Octanol/air (Koa) model:  0.876 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.7628 E-12 cm3/molecule-sec
          Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.311 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3842
          Log Koc:  3.585 
    
     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 = 0.132 (BCF = 1.354)
           log Kow used: 1.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.242E+009  hours   (5.175E+007 days)
        Half-Life from Model Lake : 1.355E+010  hours   (5.645E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       2.57e-005       6.62         1000       
       Water     42.2            1.44e+003    1000       
       Soil      57.7            2.88e+003    1000       
       Sediment  0.092           1.3e+004     0          
         Persistence Time: 1.31e+003 hr
    
    
    
    
                        

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