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Search term: WAOBODQUKCCDML (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-Ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide | C13H16N2O3S2

4-Ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide

  • Molecular FormulaC13H16N2O3S2
  • Average mass312.408 Da
  • Monoisotopic mass312.060242 Da
  • ChemSpider ID2487170

More details:

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

4-Ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-N-[(2-méthyl-1,3-thiazol-4-yl)méthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-ethoxy-N-[(2-methyl-4-thiazolyl)methyl]- [ACD/Index Name]
4-ethoxy-N-((2-methylthiazol-4-yl)methyl)benzenesulfonamide
4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1-sulfonamide
852453-24-8 [RN]

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

MLS000094162 [DBID]
MLS000102694 [DBID]
SMR000016877 [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: 482.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.5±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 80.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.12
    ACD/KOC (pH 5.5): 462.50
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 36.87
    ACD/KOC (pH 7.4): 459.35
    Polar Surface Area: 105 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 240.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  55.2
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -9.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.8019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0547
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1043
 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):  9.15E-005 Pa (6.86E-007 mm Hg)
  Log Koa (Koawin est  ): 12.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  0.596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8576 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.029E+004
      Log Koc:  4.012 

 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 = 1.351 (BCF = 22.43)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+008  hours   (9.353E+006 days)
    Half-Life from Model Lake : 2.449E+009  hours   (1.02E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       9.66e-005       10.8         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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