ChemSpider 2D Image | 3-Ethoxy-4-fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide | C19H20F2N2O3S

3-Ethoxy-4-fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide

  • Molecular FormulaC19H20F2N2O3S
  • Average mass394.435 Da
  • Monoisotopic mass394.116272 Da
  • ChemSpider ID1243046

More details:

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

3-Ethoxy-4-fluor-N-[2-(5-fluor-2-methyl-1H-indol-3-yl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
3-Ethoxy-4-fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
3-Éthoxy-4-fluoro-N-[2-(5-fluoro-2-méthyl-1H-indol-3-yl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 3-ethoxy-4-fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]- [ACD/Index Name]
[(3-ethoxy-4-fluorophenyl)sulfonyl][2-(5-fluoro-2-methylindol-3-yl)ethyl]amine
3-ethoxy-4-fluoro-N-(2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl)benzenesulfonamide
3-Ethoxy-4-fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)-ethyl]-benzenesulfonamide
727420-73-7 [RN]

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

A3722/0157702 [DBID]
ZINC01430065 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.7±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1275.26
ACD/KOC (pH 5.5): 5815.49
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1274.97
ACD/KOC (pH 7.4): 5814.15
Polar Surface Area: 80 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 294.9±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-011  (Modified Grain method)
    Subcooled liquid VP: 7.56E-009 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):  0.378
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.909E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8190
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3058  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0970
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0796
 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):  1.01E-006 Pa (7.56E-009 mm Hg)
  Log Koa (Koawin est  ): 14.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98 
       Octanol/air (Koa) model:  130 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.6941 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.88E+005
      Log Koc:  5.769 

 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 = 2.855 (BCF = 716.3)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.025E+008  hours   (2.51E+007 days)
    Half-Life from Model Lake : 6.573E+009  hours   (2.739E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000497        1.17         1000       
   Water     3.53            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.17            3.89e+004    0          
     Persistence Time: 8.45e+003 hr

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