ChemSpider 2D Image | N-(4-Methylphenyl)-1,4-benzenedisulfonamide | C13H14N2O4S2

N-(4-Methylphenyl)-1,4-benzenedisulfonamide

  • Molecular FormulaC13H14N2O4S2
  • Average mass326.391 Da
  • Monoisotopic mass326.039490 Da
  • ChemSpider ID705069

More details:

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

1,4-Benzenedisulfonamide, N1-(4-methylphenyl)- [ACD/Index Name]
N-(4-Methylphenyl)-1,4-benzenedisulfonamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-1,4-benzènedisulfonamide [French] [ACD/IUPAC Name]
N-(4-Methylphenyl)-1,4-benzoldisulfonamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)benzene-1,4-disulfonamide
1-N-(4-methylphenyl)benzene-1,4-disulfonamide
4-{[(4-methylphenyl)amino]sulfonyl}benzenesulfonamide
N1-(4-methylphenyl)benzene-1,4-disulfonamide

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

EU-0044163 [DBID]
ZINC00315333 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 537.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.8±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 81.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.80
ACD/KOC (pH 5.5): 165.04
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.59
ACD/KOC (pH 7.4): 142.29
Polar Surface Area: 123 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 223.8±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.89E-008 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):  4.824
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -9.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6468
   Biowin2 (Non-Linear Model)     :   0.2594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1517
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  3.85E-006 Pa (2.89E-008 mm Hg)
  Log Koa (Koawin est  ): 11.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5177 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1566
      Log Koc:  3.195 

 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 = 1.283 (BCF = 19.18)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.262E+007  hours   (2.193E+006 days)
    Half-Life from Model Lake : 5.741E+008  hours   (2.392E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00688         4.89         1000       
   Water     15.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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