ChemSpider 2D Image | N-{4-[(3,5-Dimethylphenyl)sulfamoyl]phenyl}-2-(4-ethylphenoxy)acetamide | C24H26N2O4S

N-{4-[(3,5-Dimethylphenyl)sulfamoyl]phenyl}-2-(4-ethylphenoxy)acetamide

  • Molecular FormulaC24H26N2O4S
  • Average mass438.539 Da
  • Monoisotopic mass438.161316 Da
  • ChemSpider ID875423

More details:

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

Acetamide, N-[4-[[(3,5-dimethylphenyl)amino]sulfonyl]phenyl]-2-(4-ethylphenoxy)- [ACD/Index Name]
N-{4-[(3,5-Dimethylphenyl)sulfamoyl]phenyl}-2-(4-ethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{4-[(3,5-Dimethylphenyl)sulfamoyl]phenyl}-2-(4-ethylphenoxy)acetamide [ACD/IUPAC Name]
N-{4-[(3,5-Diméthylphényl)sulfamoyl]phényl}-2-(4-éthylphénoxy)acétamide [French] [ACD/IUPAC Name]
497087-18-0 [RN]
AC1LK8DZ
AGN-PC-0JZDNN
ARONIS004588
MFCD03372800
MolPort-000-682-411
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41402891 [DBID]
ZINC00675222 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.624
    Molar Refractivity: 121.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1813.31
    ACD/KOC (pH 5.5): 7481.31
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1775.12
    ACD/KOC (pH 7.4): 7323.75
    Polar Surface Area: 93 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 345.4±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-014  (Modified Grain method)
    Subcooled liquid VP: 8.09E-012 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):  0.007323
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0448
   Biowin2 (Non-Linear Model)     :   0.9693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8932  (months      )
   Biowin4 (Primary Survey Model) :   3.2920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1032
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5224
 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):  1.08E-009 Pa (8.09E-012 mm Hg)
  Log Koa (Koawin est  ): 18.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+003 
       Octanol/air (Koa) model:  8.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6463 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.152E+005
      Log Koc:  5.333 

 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 = 4.151 (BCF = 1.417e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.398E+010  hours   (3.499E+009 days)
    Half-Life from Model Lake : 9.161E+011  hours   (3.817E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.00485         1.25         1000       
   Water     1.98            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  55.8            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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