ChemSpider 2D Image | 3-(Methylsulfonyl)-N-(3-pyridinylmethyl)benzenesulfonamide | C13H14N2O4S2

3-(Methylsulfonyl)-N-(3-pyridinylmethyl)benzenesulfonamide

  • Molecular FormulaC13H14N2O4S2
  • Average mass326.391 Da
  • Monoisotopic mass326.039490 Da
  • ChemSpider ID1024600

More details:

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

3-(Methylsulfonyl)-N-(3-pyridinylmethyl)benzenesulfonamide [ACD/IUPAC Name]
3-(Méthylsulfonyl)-N-(3-pyridinylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
3-(Methylsulfonyl)-N-(3-pyridinylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-(methylsulfonyl)-N-(3-pyridinylmethyl)- [ACD/Index Name]
3-(methylsulfonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
3-Methanesulfonyl-N-pyridin-3-ylmethyl-benzenesulfonamide
3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
494839-61-1 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 599.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.2±32.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 79.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 49.63
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.84
    ACD/KOC (pH 7.4): 53.28
    Polar Surface Area: 110 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 235.7±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-010  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  3315
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -12.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4376
   Biowin2 (Non-Linear Model)     :   0.0368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2819
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6268
 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):  8.55E-006 Pa (6.41E-008 mm Hg)
  Log Koa (Koawin est  ): 12.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.351 
       Octanol/air (Koa) model:  1.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7555 E-12 cm3/molecule-sec
      Half-Life =     0.994 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6449
      Log Koc:  3.810 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.66E+010  hours   (1.942E+009 days)
    Half-Life from Model Lake : 5.083E+011  hours   (2.118E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.98e-006       23.9         1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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