ChemSpider 2D Image | 5-Chloro-2-methoxy-4-methyl-N-(3-methyl-2-pyridinyl)benzenesulfonamide | C14H15ClN2O3S

5-Chloro-2-methoxy-4-methyl-N-(3-methyl-2-pyridinyl)benzenesulfonamide

  • Molecular FormulaC14H15ClN2O3S
  • Average mass326.798 Da
  • Monoisotopic mass326.049194 Da
  • ChemSpider ID742916

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

5-Chlor-2-methoxy-4-methyl-N-(3-methyl-2-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
5-Chloro-2-methoxy-4-methyl-N-(3-methyl-2-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
5-Chloro-2-méthoxy-4-méthyl-N-(3-méthyl-2-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
5-Chloro-2-methoxy-4-methyl-N-(3-methylpyridin-2-yl)benzenesulfonamide
Benzenesulfonamide, 5-chloro-2-methoxy-4-methyl-N-(3-methyl-2-pyridinyl)- [ACD/Index Name]
[(5-chloro-2-methoxy-4-methylphenyl)sulfonyl](3-methyl(2-pyridyl))amine
5-Chloro-2-methoxy-4-methyl-N-(3-methyl-pyridin-2-yl)-benzenesulfonamide
723745-92-4 [RN]
AC1LGQCE
AGN-PC-0JX00J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09802897 [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: 496.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.9±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 82.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 223.95
    ACD/KOC (pH 5.5): 1654.37
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 54.23
    ACD/KOC (pH 7.4): 400.64
    Polar Surface Area: 77 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 240.3±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.34E-007 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):  13.93
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -9.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4962
   Biowin2 (Non-Linear Model)     :   0.1320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8484  (months      )
   Biowin4 (Primary Survey Model) :   3.1322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0322
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0474
 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):  8.45E-005 Pa (6.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5288 E-12 cm3/molecule-sec
      Half-Life =     0.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3462
      Log Koc:  3.539 

 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 = 1.813 (BCF = 65.01)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.493E+007  hours   (2.706E+006 days)
    Half-Life from Model Lake : 7.084E+008  hours   (2.952E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000221        17.7         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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