ChemSpider 2D Image | 4-Fluoro-N-[3-(4-morpholinyl)-3-oxopropyl]benzenesulfonamide | C13H17FN2O4S

4-Fluoro-N-[3-(4-morpholinyl)-3-oxopropyl]benzenesulfonamide

  • Molecular FormulaC13H17FN2O4S
  • Average mass316.349 Da
  • Monoisotopic mass316.089294 Da
  • ChemSpider ID16919096

More details:

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

4-Fluor-N-[3-(4-morpholinyl)-3-oxopropyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[3-(4-morpholinyl)-3-oxopropyl]benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-[3-(4-morpholinyl)-3-oxopropyl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-fluoro-N-[3-(4-morpholinyl)-3-oxopropyl]- [ACD/Index Name]
4-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
4-Fluoro-N-(3-morpholin-4-yl-3-oxo-propyl)-benzenesulfonamide
4-fluoro-N-[3-(4-morpholinyl)-3-oxopropyl]benzenesulfonamide (non-preferred name)
4-FLUORO-N-[3-(MORPHOLIN-4-YL)-3-OXOPROPYL]BENZENE-1-SULFONAMIDE
4-fluoro-N-[3-(morpholin-4-yl)-3-oxopropyl]benzenesulfonamide
925658-75-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 513.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.4±32.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.11
    ACD/KOC (pH 5.5): 59.44
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.11
    ACD/KOC (pH 7.4): 59.40
    Polar Surface Area: 84 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 235.5±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  682.3
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0073e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.077E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -12.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3503
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0303  (months      )
   Biowin4 (Primary Survey Model) :   3.6005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1271
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7988
 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):  7.84E-005 Pa (5.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.58 
       Mackay model           :  0.754 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0814 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.6
      Log Koc:  2.586 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+011  hours   (6.026E+009 days)
    Half-Life from Model Lake : 1.578E+012  hours   (6.574E+010 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       2.42e-007       2.82         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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