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Search term: MF = 'C_{13}H_{14}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 4-Methylsulfanyl-N-pyridin-3-ylmethyl-benzenesulfonamide | C13H14N2O2S2

4-Methylsulfanyl-N-pyridin-3-ylmethyl-benzenesulfonamide

  • Molecular FormulaC13H14N2O2S2
  • Average mass294.392 Da
  • Monoisotopic mass294.049683 Da
  • ChemSpider ID544090

More details:

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

4-(Methylsulfanyl)-N-(3-pyridinylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-(Méthylsulfanyl)-N-(3-pyridinylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(Methylsulfanyl)-N-(3-pyridinylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methylsulfanyl-N-pyridin-3-ylmethyl-benzenesulfonamide
Benzenesulfonamide, 4-(methylthio)-N-(3-pyridinylmethyl)- [ACD/Index Name]
[(4-methylthiophenyl)sulfonyl](3-pyridylmethyl)amine
4-(methylsulfanyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
4-(methylsulfanyl)-N-[(pyridin-3-yl)methyl]benzene-1-sulfonamide
4-(methylthio)-N-(3-pyridinylmethyl)benzenesulfonamide
4-(methylthio)-N-(pyridin-3-ylmethyl)benzenesulfonamide
More...

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

A2492/0105982 [DBID]
AG-205/40650276 [DBID]
EU-0086043 [DBID]
ZINC00269303 [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: 490.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.5±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 37.42
ACD/KOC (pH 5.5): 449.58
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.98
ACD/KOC (pH 7.4): 504.35
Polar Surface Area: 93 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 217.0±5.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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):  5638
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  977.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -9.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4528
   Biowin2 (Non-Linear Model)     :   0.0568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1867
   Biowin6 (MITI Non-Linear Model):   0.0038
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 11.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3540 E-12 cm3/molecule-sec
      Half-Life =     0.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.793E+004
      Log Koc:  4.446 

 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 = 0.806 (BCF = 6.403)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.512E+008  hours   (1.464E+007 days)
    Half-Life from Model Lake : 3.832E+009  hours   (1.597E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       5.62e-005       19.2         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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