ChemSpider 2D Image | N-{3-[(3,5-Dimethoxyphenyl)amino]-2-quinoxalinyl}-4-fluorobenzenesulfonamide | C22H19FN4O4S

N-{3-[(3,5-Dimethoxyphenyl)amino]-2-quinoxalinyl}-4-fluorobenzenesulfonamide

  • Molecular FormulaC22H19FN4O4S
  • Average mass454.474 Da
  • Monoisotopic mass454.111115 Da
  • ChemSpider ID1304491

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

benzenesulfonamide, N-[(2Z)-3-[(3,5-dimethoxyphenyl)amino]-2(1H)-quinoxalinylidene]-4-fluoro-
Benzenesulfonamide, N-[3-[(3,5-dimethoxyphenyl)amino]-2-quinoxalinyl]-4-fluoro- [ACD/Index Name]
N-{3-[(3,5-Dimethoxyphenyl)amino]-2-chinoxalinyl}-4-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-{3-[(3,5-Dimethoxyphenyl)amino]-2-quinoxalinyl}-4-fluorobenzenesulfonamide [ACD/IUPAC Name]
N-{3-[(3,5-Diméthoxyphényl)amino]-2-quinoxalinyl}-4-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
577998-70-0 [RN]
N-(3-(3,5-Dimethoxyphenylamino)quinoxalin-2-yl)-4-fluorobenzenesulfonamide
N-(3-{[(1z)-3,5-Dimethoxycyclohexa-2,4-Dien-1-Ylidene]amino}quinoxalin-2-Yl)-4-Fluorobenzenesulfonamide
N-[(2Z)-3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2(1H)-ylidene]-4-fluorobenzenesulfonamide
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-fluorobenzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01885975 [DBID]
ZINC02361761 [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: 604.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 319.2±34.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 118.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1458.04
    ACD/KOC (pH 5.5): 6012.89
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 104.79
    ACD/KOC (pH 7.4): 432.13
    Polar Surface Area: 111 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 66.5±3.0 dyne/cm
    Molar Volume: 317.4±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.5126
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -15.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2487
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5367  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2986
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2946
 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):  6.53E-009 Pa (4.9E-011 mm Hg)
  Log Koa (Koawin est  ): 19.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  459 
       Octanol/air (Koa) model:  6.41E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.5302 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.021 Min
   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    :  7.406E+004
      Log Koc:  4.870 

 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 = 2.397 (BCF = 249.6)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+014  hours   (5.301E+012 days)
    Half-Life from Model Lake : 1.388E+015  hours   (5.783E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       5.4e-007        0.767        1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.82            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

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