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Search term: MF = 'C_{18}H_{18}F_{2}N_{2}O_{3}S'
ChemSpider 2D Image | 5-Fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methoxybenzenesulfonamide | C18H18F2N2O3S

5-Fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methoxybenzenesulfonamide

  • Molecular FormulaC18H18F2N2O3S
  • Average mass380.409 Da
  • Monoisotopic mass380.100616 Da
  • ChemSpider ID1239079

More details:

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

5-Fluor-N-[2-(5-fluor-2-methyl-1H-indol-3-yl)ethyl]-2-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
5-Fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methoxybenzenesulfonamide [ACD/IUPAC Name]
5-Fluoro-N-[2-(5-fluoro-2-méthyl-1H-indol-3-yl)éthyl]-2-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 5-fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methoxy- [ACD/Index Name]
[(5-fluoro-2-methoxyphenyl)sulfonyl][2-(5-fluoro-2-methylindol-3-yl)ethyl]amine
5-Fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)-ethyl]-2-methoxy-benzenesulfonamide

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

A3545/0150284 [DBID]
ZINC01424303 [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: 589.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.1±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.52
ACD/KOC (pH 5.5): 2704.13
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.31
ACD/KOC (pH 7.4): 2702.84
Polar Surface Area: 80 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 278.4±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-008 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):  1.212
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.451E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8123
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1047
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1056
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  55.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.3503 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.188E+005
      Log Koc:  5.503 

 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 = 2.477 (BCF = 299.9)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.875E+008  hours   (3.281E+007 days)
    Half-Life from Model Lake : 8.591E+009  hours   (3.58E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000204        1.2          1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.39            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

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