ChemSpider 2D Image | 2,5-Dichloro-N-{3-[(4-hydroxyphenyl)amino]-2-quinoxalinyl}benzenesulfonamide | C20H14Cl2N4O3S

2,5-Dichloro-N-{3-[(4-hydroxyphenyl)amino]-2-quinoxalinyl}benzenesulfonamide

  • Molecular FormulaC20H14Cl2N4O3S
  • Average mass461.321 Da
  • Monoisotopic mass460.016357 Da
  • ChemSpider ID21372034

More details:

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

2,5-Dichlor-N-{3-[(4-hydroxyphenyl)amino]-2-chinoxalinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Dichloro-N-{3-[(4-hydroxyphenyl)amino]-2-quinoxalinyl}benzenesulfonamide [ACD/IUPAC Name]
2,5-Dichloro-N-{3-[(4-hydroxyphényl)amino]-2-quinoxalinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
benzenesulfonamide, 2,5-dichloro-N-[(2Z)-3-[(4-hydroxyphenyl)amino]-2(1H)-quinoxalinylidene]-
Benzenesulfonamide, 2,5-dichloro-N-[3-[(4-hydroxyphenyl)amino]-2-quinoxalinyl]- [ACD/Index Name]
2,5-dichloro-N-(3-((4-hydroxyphenyl)imino)-3,4-dihydroquinoxalin-2(1H)-ylidene)benzenesulfonamide
2,5-dichloro-N-[(2Z)-3-[(4-hydroxyphenyl)amino]quinoxalin-2(1H)-ylidene]benzenesulfonamide
2,5-Dichloro-N-[3-(4-hydroxy-phenylamino)-1H-quinoxalin-2-ylidene]-benzenesulfonamide
2,5-Dichloro-N-{3-[(4-hydroxyphenyl)amino]quinoxalin-2-yl}benzenesulfonamide
498570-88-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 676.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 362.9±34.3 °C
Index of Refraction: 1.719
Molar Refractivity: 116.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1117.32
ACD/KOC (pH 5.5): 5290.28
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1113.70
ACD/KOC (pH 7.4): 5273.13
Polar Surface Area: 112 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 295.3±7.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-012 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):  7.007
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.897E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -15.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1886
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5530  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6744  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8087
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4931
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  2.53E+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 = 101.6216 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.038E+006
      Log Koc:  6.309 

 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 = 1.857 (BCF = 71.96)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.535E+014  hours   (1.056E+013 days)
    Half-Life from Model Lake : 2.766E+015  hours   (1.152E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       1.41e-005       2.53         1000       
   Water     5.32            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.351           3.89e+004    0          
     Persistence Time: 7.27e+003 hr

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