ChemSpider 2D Image | 4-Fluoro-N-{3-[(2-furylmethyl)amino]-2-quinoxalinyl}benzenesulfonamide | C19H15FN4O3S

4-Fluoro-N-{3-[(2-furylmethyl)amino]-2-quinoxalinyl}benzenesulfonamide

  • Molecular FormulaC19H15FN4O3S
  • Average mass398.411 Da
  • Monoisotopic mass398.084900 Da
  • ChemSpider ID1168266

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

4-Fluor-N-{3-[(2-furylmethyl)amino]-2-chinoxalinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[(2Z)-3-[(2-furylmethyl)amino]quinoxalin-2(1H)-ylidene]benzenesulfonamide
4-Fluoro-N-{3-[(2-furylmethyl)amino]-2-quinoxalinyl}benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-{3-[(2-furylméthyl)amino]-2-quinoxalinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
benzenesulfonamide, 4-fluoro-N-[(2Z)-3-[(2-furanylmethyl)amino]-2(1H)-quinoxalinylidene]-
Benzenesulfonamide, 4-fluoro-N-[3-[(2-furanylmethyl)amino]-2-quinoxalinyl]- [ACD/Index Name]
4-fluoro-N-(3-((furan-2-ylmethyl)amino)quinoxalin-2-yl)benzenesulfonamide
4-fluoro-N-(3-{[(furan-2-yl)methyl]amino}quinoxalin-2-yl)benzene-1-sulfonamide
4-fluoro-N-[(2Z)-3-[(furan-2-ylmethyl)amino]quinoxalin-2(1H)-ylidene]benzenesulfonamide
4-fluoro-N-[3-(furan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06768052 [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: 574.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.3±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 102.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 357.35
    ACD/KOC (pH 5.5): 2280.84
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 49.76
    ACD/KOC (pH 7.4): 317.62
    Polar Surface Area: 106 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 75.3±3.0 dyne/cm
    Molar Volume: 266.3±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  5.571
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.794E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -13.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4859
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7768  (months      )
   Biowin4 (Primary Survey Model) :   3.1780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5788
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4988
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  1.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.5300 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.571E+005
      Log Koc:  5.818 

 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 = 1.779 (BCF = 60.18)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+012  hours   (5.416E+010 days)
    Half-Life from Model Lake : 1.418E+013  hours   (5.909E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       4.5e-006        1.41         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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