ChemSpider 2D Image | N-Benzyl-N-methyl-4-{[(4-methylphenyl)sulfonyl]amino}benzenesulfonamide | C21H22N2O4S2

N-Benzyl-N-methyl-4-{[(4-methylphenyl)sulfonyl]amino}benzenesulfonamide

  • Molecular FormulaC21H22N2O4S2
  • Average mass430.540 Da
  • Monoisotopic mass430.102112 Da
  • ChemSpider ID875570

More details:

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

Benzenesulfonamide, N-methyl-4-[[(4-methylphenyl)sulfonyl]amino]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-methyl-4-{[(4-methylphenyl)sulfonyl]amino}benzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-N-méthyl-4-{[(4-méthylphényl)sulfonyl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-N-methyl-4-{[(4-methylphenyl)sulfonyl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
514797-08-1 [RN]
AC1LK8QC
AGN-PC-0JZDRM
ARONIS005658
benzenesulfonamide, 4-methyl-N-[4-[[methyl(phenylmethyl)amino]sulfonyl]phenyl]-
methyl[(4-{[(4-methylphenyl)sulfonyl]amino}phenyl)sulfonyl]benzylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41473714 [DBID]
ZINC00675464 [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: 603.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 318.7±34.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 115.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 522.41
    ACD/KOC (pH 5.5): 3052.70
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 206.57
    ACD/KOC (pH 7.4): 1207.11
    Polar Surface Area: 100 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 321.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.61E-010 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):  0.8503
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.504E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -9.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7253
   Biowin2 (Non-Linear Model)     :   0.3255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1949  (months      )
   Biowin4 (Primary Survey Model) :   3.1629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4757
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6450
 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):  2.15E-008 Pa (1.61E-010 mm Hg)
  Log Koa (Koawin est  ): 13.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  140 
       Octanol/air (Koa) model:  6.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1405 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.105 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    :  1.182E+005
      Log Koc:  5.073 

 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 = 2.335 (BCF = 216.3)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.55E+008  hours   (6.456E+006 days)
    Half-Life from Model Lake :  1.69E+009  hours   (7.043E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.107           10.2         1000       
   Water     10.6            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  2.75            1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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