ChemSpider 2D Image | 4-Methyl-N-{3-[(3,4,5-trimethoxyphenyl)amino]-2-quinoxalinyl}benzenesulfonamide | C24H24N4O5S

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

  • Molecular FormulaC24H24N4O5S
  • Average mass480.536 Da
  • Monoisotopic mass480.146729 Da
  • ChemSpider ID1489201

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

4-Methyl-N-{3-[(3,4,5-trimethoxyphenyl)amino]-2-chinoxalinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N-{3-[(3,4,5-trimethoxyphenyl)amino]-2-quinoxalinyl}benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-{3-[(3,4,5-triméthoxyphényl)amino]-2-quinoxalinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-methyl-N-{3-[(3,4,5-trimethoxyphenyl)amino]quinoxalin-2-yl}benzenesulfonamide
Benzenesulfonamide, 4-methyl-N-[3-[(3,4,5-trimethoxyphenyl)amino]-2-quinoxalinyl]- [ACD/Index Name]
488132-82-7 [RN]
4-methyl-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
AC1LZB2M
AGN-PC-0KAJCH
AKOS000444291
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02331859 [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: 617.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.2±34.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 129.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1388.03
    ACD/KOC (pH 5.5): 6023.24
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 191.23
    ACD/KOC (pH 7.4): 829.84
    Polar Surface Area: 120 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 353.4±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-015  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.6365
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.411E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -16.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7354
   Biowin2 (Non-Linear Model)     :   0.8320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7531  (months      )
   Biowin4 (Primary Survey Model) :   3.2089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1646
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4725
 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):  6.59E-010 Pa (4.94E-012 mm Hg)
  Log Koa (Koawin est  ): 20.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+003 
       Octanol/air (Koa) model:  5.74E+007 
   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 = 335.4957 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.954 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    :  2.415E+005
      Log Koc:  5.383 

 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 = 2.163 (BCF = 145.6)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+015  hours   (9.741E+013 days)
    Half-Life from Model Lake :  2.55E+016  hours   (1.063E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       9.42e-007       0.765        1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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