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Search term: MF = 'C_{18}H_{18}FN_{3}O_{4}S'
ChemSpider 2D Image | 4-(2-{[1-(2-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]amino}ethyl)benzenesulfonamide | C18H18FN3O4S

4-(2-{[1-(2-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]amino}ethyl)benzenesulfonamide

  • Molecular FormulaC18H18FN3O4S
  • Average mass391.417 Da
  • Monoisotopic mass391.100189 Da
  • ChemSpider ID2142326

More details:

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

4-(2-{[1-(2-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]amino}ethyl)benzenesulfonamide [ACD/IUPAC Name]
4-(2-{[1-(2-Fluorophényl)-2,5-dioxo-3-pyrrolidinyl]amino}éthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(2-{[1-(2-Fluorphenyl)-2,5-dioxo-3-pyrrolidinyl]amino}ethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[2-[[1-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]amino]ethyl]- [ACD/Index Name]
340176-50-3 [RN]
4-(2-{[1-(2-fluorophenyl)-2,5-dioxoazolidin-3-yl]amino}ethyl)benzenesulfonamid e
4-(2-{[1-(2-fluorophenyl)-2,5-dioxoazolidin-3-yl]amino}ethyl)benzenesulfonamide
4-(2-{[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino}ethyl)benzenesulfonamide
4-[2-[[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
4-{2-[1-(2-Fluoro-phenyl)-2,5-dioxo-pyrrolidin-3-ylamino]-ethyl}-benzenesulfonamide

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

A1687/0072023 [DBID]
BAS 00866956 [DBID]
EU-0051692 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 670.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.2±34.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 97.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.39
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.38
    Polar Surface Area: 118 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 69.7±5.0 dyne/cm
    Molar Volume: 265.2±5.0 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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-014  (Modified Grain method)
    Subcooled liquid VP: 2.01E-011 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):  302.1
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  785.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.058E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -12.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0403
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8768  (months      )
   Biowin4 (Primary Survey Model) :   3.2712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3100
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0736
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 12.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  0.535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5828 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7337
      Log Koc:  3.866 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+011  hours   (8.379E+009 days)
    Half-Life from Model Lake : 2.194E+012  hours   (9.141E+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       0.00532         2.22         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0964          1.3e+004     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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