ChemSpider 2D Image | 4-Ethoxy-3-methyl-N-(2-thienylmethyl)benzenesulfonamide | C14H17NO3S2

4-Ethoxy-3-methyl-N-(2-thienylmethyl)benzenesulfonamide

  • Molecular FormulaC14H17NO3S2
  • Average mass311.420 Da
  • Monoisotopic mass311.064972 Da
  • ChemSpider ID5644211

More details:

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

4-Ethoxy-3-methyl-N-(2-thienylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-3-méthyl-N-(2-thiénylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-3-methyl-N-(2-thienylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-ethoxy-3-methyl-N-(2-thienylmethyl)- [ACD/Index Name]
4-ethoxy-3-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
794548-59-7 [RN]
AC1OJ598
AGN-PC-0LYJ6S
AKOS008127587
MCULE-3631528193
More...

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

AP-263/43241451 [DBID]
ZINC04667287 [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: 469.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 238.0±31.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 82.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 236.01
    ACD/KOC (pH 5.5): 1738.38
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 235.86
    ACD/KOC (pH 7.4): 1737.28
    Polar Surface Area: 92 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 247.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  11.15
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.534E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.8041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0658
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0088
 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):  0.000125 Pa (9.35E-007 mm Hg)
  Log Koa (Koawin est  ): 10.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.00515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3121 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+004
      Log Koc:  4.021 

 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 = 1.982 (BCF = 96.01)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.935E+005  hours   (1.223E+004 days)
    Half-Life from Model Lake : 3.202E+006  hours   (1.334E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0441          5.79         1000       
   Water     12.8            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.886           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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