ChemSpider 2D Image | 5-Methyl-2-pyridinesulfonamide | C6H8N2O2S

5-Methyl-2-pyridinesulfonamide

  • Molecular FormulaC6H8N2O2S
  • Average mass172.205 Da
  • Monoisotopic mass172.030655 Da
  • ChemSpider ID2849464

More details:

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

2-Pyridinesulfonamide, 5-methyl- [ACD/Index Name]
5-Methyl-2-pyridinesulfonamide [ACD/IUPAC Name]
5-Méthyl-2-pyridinesulfonamide [French] [ACD/IUPAC Name]
5-Methyl-2-pyridinsulfonamid [German] [ACD/IUPAC Name]
5-Methylpyridine-2-sulfonamide
65938-77-4 [RN]
MFCD00661363 [MDL number]
(4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-carboxylic acid methyl ester
[65938-77-4] [RN]
17108_ALDRICH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

389057 [DBID]
17108_FLUKA [DBID]
CCRIS 4693 [DBID]
e2 [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: 361.3±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.3±28.4 °C
    Index of Refraction: 1.564
    Molar Refractivity: 41.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.30
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.26
    ACD/KOC (pH 5.5): 41.06
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.25
    ACD/KOC (pH 7.4): 40.80
    Polar Surface Area: 81 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 127.9±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00014  (Modified Grain method)
    Subcooled liquid VP: 0.000938 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):  1.023e+005
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8518e+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 :   2.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.101E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -6.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5657
   Biowin2 (Non-Linear Model)     :   0.3781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.0964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8191
 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):  0.125 Pa (0.000938 mm Hg)
  Log Koa (Koawin est  ): 5.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000866 
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  1.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3425 E-12 cm3/molecule-sec
      Half-Life =    31.228 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.8
      Log Koc:  2.382 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.242E+004  hours   (1351 days)
    Half-Life from Model Lake : 3.538E+005  hours   (1.474E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.326           750          1000       
   Water     46.5            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 940 hr

    Click to predict properties on the Chemicalize site


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