ChemSpider 2D Image | MFCD00138028 | C12H12N2O2S

MFCD00138028

  • Molecular FormulaC12H12N2O2S
  • Average mass248.301 Da
  • Monoisotopic mass248.061951 Da
  • ChemSpider ID356943

More details:






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

2-Amino-tosyl pyridine
4-Methyl-N-(2-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(2-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-(2-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-methyl-N-(pyridin-2-yl)benzene-1-sulfonamide
4-methyl-N-(pyridin-2-yl)benzenesulfonamide
4-Methyl-N-pyridin-2-yl-benzenesulfonamide
52776-76-8 [RN]
Benzenesulfonamide, 4-methyl-N-2-pyridinyl- [ACD/Index Name]
MFCD00138028
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0793/0037121 [DBID]
BAS 00627529 [DBID]
CBDivE_006448 [DBID]
NSC717233 [DBID]
ZINC00060259 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 415.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.8±29.3 °C
    Index of Refraction: 1.623
    Molar Refractivity: 66.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.62
    ACD/KOC (pH 5.5): 259.00
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 7.23
    ACD/KOC (pH 7.4): 112.62
    Polar Surface Area: 67 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 188.1±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) =  1.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  391.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.06E-007  (Modified Grain method)
        Subcooled liquid VP: 1.33E-005 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):  482.1
           log Kow used: 1.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1038.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.36E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.784E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.99  (KowWin est)
      Log Kaw used:  -7.862  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.852
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5294
       Biowin2 (Non-Linear Model)     :   0.1711
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3614  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4022  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0472
       Biowin6 (MITI Non-Linear Model):   0.0212
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3419
     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):  0.00177 Pa (1.33E-005 mm Hg)
      Log Koa (Koawin est  ): 9.852
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00169 
           Octanol/air (Koa) model:  0.00175 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0576 
           Mackay model           :  0.119 
           Octanol/air (Koa) model:  0.123 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.3190 E-12 cm3/molecule-sec
          Half-Life =     1.148 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    13.773 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1743
          Log Koc:  3.241 
    
     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 = 0.833 (BCF = 6.808)
           log Kow used: 1.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.746E+006  hours   (1.144E+005 days)
        Half-Life from Model Lake : 2.995E+007  hours   (1.248E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.24  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.14  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       0.00347         27.6         1000       
       Water     23.2            900          1000       
       Soil      76.7            1.8e+003     1000       
       Sediment  0.0886          8.1e+003     0          
         Persistence Time: 1.41e+003 hr
    
    
    
    
                        

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