ChemSpider 2D Image | MFCD00159300 | C20H20N2O4S2

MFCD00159300

  • Molecular FormulaC20H20N2O4S2
  • Average mass416.514 Da
  • Monoisotopic mass416.086456 Da
  • ChemSpider ID225064

More details:

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

49633-28-5 [RN]
4-Methyl-N-(2-([(4-methylphenyl)sulfonyl]amino)phenyl)benzenesulfonamide
4-methyl-N-(2-{[(4-methylphenyl)sulfonyl]amino}phenyl)benzenesulfonamide
4-METHYL-N-[2-(4-METHYLBENZENESULFONAMIDO)PHENYL]BENZENE-1-SULFONAMIDE
4-METHYL-N-[2-(4-METHYLBENZENESULFONAMIDO)PHENYL]BENZENESULFONAMIDE
Benzenesulfonamide, N,N'-1,2-phenylenebis[4-methyl- [ACD/Index Name]
MFCD00159300
N,N'-(O-Phenylene)bis(p-toluenesulfonamide)
N,N'-1,2-Phenylenbis(4-methylbenzolsulfonamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Phenylenebis(4-methylbenzenesulfonamide) [ACD/IUPAC Name]
More...

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

AIDS084561 [DBID]
AIDS-084561 [DBID]
NSC667245 [DBID]
NSC83604 [DBID]
ZINC00641922 [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: 585.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.1±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.97
ACD/KOC (pH 5.5): 1779.24
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 212.55
ACD/KOC (pH 7.4): 1550.05
Polar Surface Area: 109 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 300.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.4519
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.961E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -9.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6586
   Biowin2 (Non-Linear Model)     :   0.1478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1290  (months      )
   Biowin4 (Primary Survey Model) :   3.1098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3454
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0526
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 13.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  11.5 
   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 =  72.3361 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 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    :  1.122E+005
      Log Koc:  5.050 

 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 = 2.662 (BCF = 458.8)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.715E+007  hours   (4.048E+006 days)
    Half-Life from Model Lake :  1.06E+009  hours   (4.416E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0641          3.55         1000       
   Water     11              1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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