ChemSpider 2D Image | N-[3-(Benzylamino)-2-quinoxalinyl]-4-fluorobenzenesulfonamide | C21H17FN4O2S

N-[3-(Benzylamino)-2-quinoxalinyl]-4-fluorobenzenesulfonamide

  • Molecular FormulaC21H17FN4O2S
  • Average mass408.449 Da
  • Monoisotopic mass408.105621 Da
  • ChemSpider ID1167203

More details:

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

Benzenesulfonamide, 4-fluoro-N-[3-[(phenylmethyl)amino]-2-quinoxalinyl]- [ACD/Index Name]
N-[3-(Benzylamino)-2-chinoxalinyl]-4-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[3-(Benzylamino)-2-quinoxalinyl]-4-fluorobenzenesulfonamide [ACD/IUPAC Name]
N-[3-(Benzylamino)-2-quinoxalinyl]-4-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
577697-79-1 [RN]
N-(3-(benzylamino)quinoxalin-2-yl)-4-fluorobenzenesulfonamide
N-(3-Benzylamino-quinoxalin-2-yl)-4-fluoro-benzenesulfonamide
N-[(2Z)-3-(benzylamino)quinoxalin-2(1H)-ylidene]-4-fluorobenzenesulfonamide
N-[3-(benzylamino)quinoxalin-2-yl]-4-fluorobenzene-1-sulfonamide
N-[3-(benzylamino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide

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

ZINC02381830 [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: 589.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.5±32.9 °C
    Index of Refraction: 1.705
    Molar Refractivity: 110.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1674.27
    ACD/KOC (pH 5.5): 6819.17
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 182.09
    ACD/KOC (pH 7.4): 741.62
    Polar Surface Area: 92 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 73.2±3.0 dyne/cm
    Molar Volume: 283.5±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
    Subcooled liquid VP: 4.16E-010 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):  1.398
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.420E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -13.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3626
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7767  (months      )
   Biowin4 (Primary Survey Model) :   3.1684  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5922
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4715
 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):  5.55E-008 Pa (4.16E-010 mm Hg)
  Log Koa (Koawin est  ): 17.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.1 
       Octanol/air (Koa) model:  4.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7387 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 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    :  1.212E+006
      Log Koc:  6.084 

 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 = 2.265 (BCF = 184)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+012  hours   (5.472E+010 days)
    Half-Life from Model Lake : 1.433E+013  hours   (5.969E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       1.5e-005        3            1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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