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Search term: MF = 'C_{24}H_{22}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | N,N'-Bis(2-methylphenyl)-1,5-naphthalenedisulfonamide | C24H22N2O4S2

N,N'-Bis(2-methylphenyl)-1,5-naphthalenedisulfonamide

  • Molecular FormulaC24H22N2O4S2
  • Average mass466.573 Da
  • Monoisotopic mass466.102112 Da
  • ChemSpider ID1703331

More details:

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

1,5-Naphthalenedisulfonamide, N1,N5-bis(2-methylphenyl)- [ACD/Index Name]
N,N'-Bis(2-méthylphényl)-1,5-naphtalènedisulfonamide [French] [ACD/IUPAC Name]
N,N'-Bis(2-methylphenyl)-1,5-naphthalenedisulfonamide [ACD/IUPAC Name]
N,N'-Bis(2-methylphenyl)-1,5-naphthalindisulfonamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-methylphenyl)naphthalene-1,5-disulfonamide
(2-methylphenyl)[(5-{[(2-methylphenyl)amino]sulfonyl}naphthyl)sulfonyl]amine
1-N,5-N-bis(2-methylphenyl)naphthalene-1,5-disulfonamide

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

ZINC02978820 [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: 665.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 356.0±34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3210.47
ACD/KOC (pH 5.5): 11251.47
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2560.62
ACD/KOC (pH 7.4): 8974.01
Polar Surface Area: 109 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 334.3±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-015  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.02166
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0467e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.673E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6348
   Biowin2 (Non-Linear Model)     :   0.0785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0184  (months      )
   Biowin4 (Primary Survey Model) :   3.0375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4779
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2435
 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):  3.17E-010 Pa (2.38E-012 mm Hg)
  Log Koa (Koawin est  ): 15.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+003 
       Octanol/air (Koa) model:  1.73E+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 = 105.8444 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 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    :  1.325E+006
      Log Koc:  6.122 

 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 = 3.567 (BCF = 3691)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+009  hours   (4.391E+007 days)
    Half-Life from Model Lake :  1.15E+010  hours   (4.79E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.0327          2.43         1000       
   Water     5.02            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  46.4            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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