ChemSpider 2D Image | N-{3-[(4-Ethoxyphenyl)amino]-2-quinoxalinyl}benzenesulfonamide | C22H20N4O3S

N-{3-[(4-Ethoxyphenyl)amino]-2-quinoxalinyl}benzenesulfonamide

  • Molecular FormulaC22H20N4O3S
  • Average mass420.484 Da
  • Monoisotopic mass420.125610 Da
  • ChemSpider ID1246325

More details:

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

Benzenesulfonamide, N-[3-[(4-ethoxyphenyl)amino]-2-quinoxalinyl]- [ACD/Index Name]
N-{3-[(4-Ethoxyphenyl)amino]-2-chinoxalinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
N-{3-[(4-Ethoxyphenyl)amino]-2-quinoxalinyl}benzenesulfonamide [ACD/IUPAC Name]
N-{3-[(4-Éthoxyphényl)amino]-2-quinoxalinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
{3-[(4-ethoxyphenyl)amino]quinoxalin-2-yl}(phenylsulfonyl)amine
292065-86-2 [RN]
N-[3-(4-ethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
N-[3-(4-Ethoxy-phenylamino)-quinoxalin-2-yl]-benzenesulfonamide
N-{3-[(4-ethoxyphenyl)amino]quinoxalin-2-yl}benzenesulfonamide

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

A1716/0073183 [DBID]
EU-0071800 [DBID]
ZINC01436660 [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: 597.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.1±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 116.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 1976.54
ACD/KOC (pH 5.5): 7721.32
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 241.09
ACD/KOC (pH 7.4): 941.83
Polar Surface Area: 102 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 305.7±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-013  (Modified Grain method)
    Subcooled liquid VP: 8.61E-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):  0.555
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -14.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5736
   Biowin2 (Non-Linear Model)     :   0.3054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0989  (months      )
   Biowin4 (Primary Survey Model) :   3.2147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3446
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3397
 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):  1.15E-008 Pa (8.61E-011 mm Hg)
  Log Koa (Koawin est  ): 18.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  261 
       Octanol/air (Koa) model:  5.4E+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 = 266.2322 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.926 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    :  1.185E+005
      Log Koc:  5.074 

 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 = 2.559 (BCF = 362.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.352E+012  hours   (2.647E+011 days)
    Half-Life from Model Lake :  6.93E+013  hours   (2.887E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       1.57e-005       0.964        1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement