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Search term: MF = 'C_{22}H_{19}ClN_{4}O_{2}S'
ChemSpider 2D Image | 4-Chloro-N-{3-[(2,3-dimethylphenyl)amino]-2-quinoxalinyl}benzenesulfonamide | C22H19ClN4O2S

4-Chloro-N-{3-[(2,3-dimethylphenyl)amino]-2-quinoxalinyl}benzenesulfonamide

  • Molecular FormulaC22H19ClN4O2S
  • Average mass438.930 Da
  • Monoisotopic mass438.091736 Da
  • ChemSpider ID1726657

More details:

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

4-Chlor-N-{3-[(2,3-dimethylphenyl)amino]-2-chinoxalinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-{3-[(2,3-dimethylphenyl)amino]-2-quinoxalinyl}benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-{3-[(2,3-diméthylphényl)amino]-2-quinoxalinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
benzenesulfonamide, 4-chloro-N-[(2Z)-3-[(2,3-dimethylphenyl)amino]-2(1H)-quinoxalinylidene]-
Benzenesulfonamide, 4-chloro-N-[3-[(2,3-dimethylphenyl)amino]-2-quinoxalinyl]- [ACD/Index Name]
326923-97-1 [RN]
4-chloro-N-[(2Z)-3-[(2,3-dimethylphenyl)amino]quinoxalin-2(1H)-ylidene]benzenesulfonamide
4-chloro-N-[3-(2,3-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
4-Chloro-N-[3-(2,3-dimethyl-phenylamino)-1H-quinoxalin-2-ylidene]-benzenesulfonamide
4-Chloro-N-{3-[(2,3-dimethylphenyl)amino]quinoxalin-2-yl}benzenesulfonamide

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

ZINC03169351 [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: 592.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.0±32.9 °C
    Index of Refraction: 1.699
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 10690.93
    ACD/KOC (pH 5.5): 25170.66
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 820.70
    ACD/KOC (pH 7.4): 1932.26
    Polar Surface Area: 92 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 69.9±3.0 dyne/cm
    Molar Volume: 309.7±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-013  (Modified Grain method)
    Subcooled liquid VP: 5.78E-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):  0.07006
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2318
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7379  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5719
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6373
 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):  7.71E-009 Pa (5.78E-011 mm Hg)
  Log Koa (Koawin est  ): 18.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  389 
       Octanol/air (Koa) model:  3.91E+005 
   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 = 333.1429 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.117 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    :  3.996E+005
      Log Koc:  5.602 

 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 = 3.265 (BCF = 1841)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.653E+011  hours   (2.355E+010 days)
    Half-Life from Model Lake : 6.167E+012  hours   (2.569E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       8.12e-005       0.771        1000       
   Water     2.65            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  17.9            3.89e+004    0          
     Persistence Time: 9.8e+003 hr

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