ChemSpider 2D Image | 4-Methyl-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}benzenesulfonamide | C21H22N2O4S2

4-Methyl-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}benzenesulfonamide

  • Molecular FormulaC21H22N2O4S2
  • Average mass430.540 Da
  • Monoisotopic mass430.102112 Da
  • ChemSpider ID1096235

More details:

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

4-Methyl-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-{4-[(2-phényléthyl)sulfamoyl]phényl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-{4-[(2-phenylethyl)sulfamoyl]phenyl}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[4-[[(2-phenylethyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
[(4-methylphenyl)sulfonyl](4-{[(2-phenylethyl)amino]sulfonyl}phenyl)amine
4-methyl-N-(4-{[(2-phenylethyl)amino]sulfonyl}phenyl)benzenesulfonamide
4-methyl-N-[4-(2-phenylethylsulfamoyl)phenyl]benzenesulfonamide
4-METHYL-N-{4-[(2-PHENYLETHYL)SULFAMOYL]PHENYL}BENZENE-1-SULFONAMIDE
600130-16-3 [RN]
MFCD03639671

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

ZINC01133207 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 615.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.9±34.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 115.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 486.92
    ACD/KOC (pH 5.5): 2894.96
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 150.90
    ACD/KOC (pH 7.4): 897.17
    Polar Surface Area: 109 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 322.6±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-013  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  0.4904
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -9.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7800
   Biowin2 (Non-Linear Model)     :   0.4622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1200  (months      )
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4267
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6539
 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 (8.62E-011 mm Hg)
  Log Koa (Koawin est  ): 13.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  261 
       Octanol/air (Koa) model:  21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0223 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.750 Hrs
   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    :  1.734E+005
      Log Koc:  5.239 

 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 = 2.551 (BCF = 355.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.563E+008  hours   (1.068E+007 days)
    Half-Life from Model Lake : 2.796E+009  hours   (1.165E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.105           9.5          1000       
   Water     10.3            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  5.26            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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