ChemSpider 2D Image | MFCD00192660 | C22H24N2O4S2

MFCD00192660

  • Molecular FormulaC22H24N2O4S2
  • Average mass444.567 Da
  • Monoisotopic mass444.117737 Da
  • ChemSpider ID280269

More details:

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

4-METHYL-N-[3-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)BENZYL]BENZENESULFONAMIDE
Benzenesulfonamide, N,N'-[1,3-phenylenebis(methylene)]bis[4-methyl- [ACD/Index Name]
MFCD00192660
N,N'-(1,3-Phenylendimethylen)bis(4-methylbenzolsulfonamid) [German] [ACD/IUPAC Name]
N,N'-(1,3-Phénylènediméthylène)bis(4-méthylbenzènesulfonamide) [French] [ACD/IUPAC Name]
N,N'-[1,3-Phenylenebis(methylene)]bis(4-methylbenzenesulfonamide) [ACD/IUPAC Name]
4-methyl-N-({3-[(4-methylbenzene)sulfonamidomethyl]phenyl}methyl)benzene-1-sulfonamide
87338-18-9 [RN]
BENZENESULFONAMIDE,N,N'-[1,3-PHENYLENEBIS(METHYLENE)]BIS[4-METHYL- (9CI)
ZINC00638913

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

NSC245021 [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: 639.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.6±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.25
ACD/KOC (pH 5.5): 2153.20
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.19
ACD/KOC (pH 7.4): 2152.82
Polar Surface Area: 109 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 344.6±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  0.4262
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6452
   Biowin2 (Non-Linear Model)     :   0.1043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0670  (months      )
   Biowin4 (Primary Survey Model) :   3.0693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5403
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0673
 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):  5.72E-009 Pa (4.29E-011 mm Hg)
  Log Koa (Koawin est  ): 14.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  524 
       Octanol/air (Koa) model:  73.3 
   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 =  31.8602 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.029 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    :  1.262E+006
      Log Koc:  6.101 

 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 = 2.526 (BCF = 335.7)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.72E+008  hours   (4.05E+007 days)
    Half-Life from Model Lake :  1.06E+010  hours   (4.418E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0822          8.06         1000       
   Water     10.2            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  4.82            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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