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Search term: MF = 'C_{22}H_{24}N_{2}O_{6}S_{2}'
ChemSpider 2D Image | N,N'-[1,4-Phenylenebis(methylene)]bis(4-methoxybenzenesulfonamide) | C22H24N2O6S2

N,N'-[1,4-Phenylenebis(methylene)]bis(4-methoxybenzenesulfonamide)

  • Molecular FormulaC22H24N2O6S2
  • Average mass476.566 Da
  • Monoisotopic mass476.107574 Da
  • ChemSpider ID873171

More details:

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

4-methoxy-N-[4-({[(4-methoxyphenyl)sulfonyl]amino}methyl)benzyl]benzenesulfonamide
Benzenesulfonamide, N,N'-[1,4-phenylenebis(methylene)]bis[4-methoxy- [ACD/Index Name]
N,N'-(1,4-Phenylendimethylen)bis(4-methoxybenzolsulfonamid) [German] [ACD/IUPAC Name]
N,N'-(1,4-Phénylènediméthylène)bis(4-méthoxybenzènesulfonamide) [French] [ACD/IUPAC Name]
N,N'-[1,4-Phenylenebis(methylene)]bis(4-methoxybenzenesulfonamide) [ACD/IUPAC Name]
4-METHOXY-N-({4-[(4-METHOXYBENZENESULFONAMIDO)METHYL]PHENYL}METHYL)BENZENE-1-SULFONAMIDE
4-METHOXY-N-({4-[(4-METHOXYBENZENESULFONAMIDO)METHYL]PHENYL}METHYL)BENZENESULFONAMIDE
4-METHOXY-N-[[4-[[(4-METHOXYPHENYL)SULFONYLAMINO]METHYL]PHENYL]METHYL]BENZENESULFONAMIDE
MFCD02242824
N,N'-(benzene-1,4-diyldimethanediyl)bis(4-methoxybenzenesulfonamide)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00671094 [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: 677.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.3±34.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 123.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.74
    ACD/KOC (pH 5.5): 1613.89
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.71
    ACD/KOC (pH 7.4): 1613.70
    Polar Surface Area: 128 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 360.0±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
    Subcooled liquid VP: 9.99E-012 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):  1.673
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.634E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -12.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7845
   Biowin2 (Non-Linear Model)     :   0.6766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0298  (months      )
   Biowin4 (Primary Survey Model) :   3.3144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3271
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1269
 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):  1.33E-009 Pa (9.99E-012 mm Hg)
  Log Koa (Koawin est  ): 16.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  3E+003 
   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 =  34.1294 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.761 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    :  2.439E+005
      Log Koc:  5.387 

 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 = 1.808 (BCF = 64.23)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.511E+011  hours   (1.463E+010 days)
    Half-Life from Model Lake : 3.831E+012  hours   (1.596E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00302         7.52         1000       
   Water     9.82            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.463           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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