ChemSpider 2D Image | N,N'-1,4-Naphthalenediylbis(4-methoxybenzenesulfonamide) | C24H22N2O6S2

N,N'-1,4-Naphthalenediylbis(4-methoxybenzenesulfonamide)

  • Molecular FormulaC24H22N2O6S2
  • Average mass498.571 Da
  • Monoisotopic mass498.091919 Da
  • ChemSpider ID915929

More details:






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

4-methoxy-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}-1-naphthyl)benzenesulfonamide
Benzenesulfonamide, N,N'-1,4-naphthalenediylbis[4-methoxy- [ACD/Index Name]
N,N'-1,4-Naphtalènediylbis(4-méthoxybenzènesulfonamide) [French] [ACD/IUPAC Name]
N,N'-1,4-Naphthalenediylbis(4-methoxybenzenesulfonamide) [ACD/IUPAC Name]
N,N'-1,4-Naphthalindiylbis(4-methoxybenzolsulfonamid) [German] [ACD/IUPAC Name]
N,N'-Naphthalene-1,4-Diylbis(4-Methoxybenzenesulfonamide)
[(4-methoxyphenyl)sulfonyl](4-{[(4-methoxyphenyl)sulfonyl]amino}naphthyl)amine
321694-20-6 [RN]
4-METHOXY-N-[4-(4-METHOXYBENZENESULFONAMIDO)NAPHTHALEN-1-YL]BENZENE-1-SULFONAMIDE
4-METHOXY-N-[4-(4-METHOXYBENZENESULFONAMIDO)NAPHTHALEN-1-YL]BENZENESULFONAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02106392 [DBID]
BIM-0007981.P001 [DBID]
CBMicro_007904 [DBID]
ZINC00781579 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 699.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 376.6±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 893.41
ACD/KOC (pH 5.5): 4504.61
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 748.01
ACD/KOC (pH 7.4): 3771.49
Polar Surface Area: 128 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 349.8±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-016  (Modified Grain method)
    Subcooled liquid VP: 5.44E-013 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):  0.08473
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.910E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -12.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7740
   Biowin2 (Non-Linear Model)     :   0.6048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9812  (months      )
   Biowin4 (Primary Survey Model) :   3.2827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2648
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3031
 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):  7.25E-011 Pa (5.44E-013 mm Hg)
  Log Koa (Koawin est  ): 17.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+004 
       Octanol/air (Koa) model:  7.11E+004 
   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 = 210.8542 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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    :  1.47E+006
      Log Koc:  6.167 

 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 = 2.849 (BCF = 706.2)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.8E+011  hours   (1.583E+010 days)
    Half-Life from Model Lake : 4.146E+012  hours   (1.727E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0186          1.22         1000       
   Water     9.81            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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