ChemSpider 2D Image | N~2~-(2-Ethoxyphenyl)-N-(4-methoxyphenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide | C24H26N2O5S

N2-(2-Ethoxyphenyl)-N-(4-methoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

  • Molecular FormulaC24H26N2O5S
  • Average mass454.539 Da
  • Monoisotopic mass454.156250 Da
  • ChemSpider ID863291

More details:

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

Acetamide, 2-[(2-ethoxyphenyl)[(4-methylphenyl)sulfonyl]amino]-N-(4-methoxyphenyl)- [ACD/Index Name]
N2-(2-Ethoxyphenyl)-N-(4-methoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N2-(2-Ethoxyphenyl)-N-(4-methoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-(2-Éthoxyphényl)-N-(4-méthoxyphényl)-N2-[(4-méthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
2-[(2-Ethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-(4-methoxy-phenyl)-acetamide
2-[N-(2-ETHOXYPHENYL)4-METHYLBENZENESULFONAMIDO]-N-(4-METHOXYPHENYL)ACETAMIDE
2-{2-ethoxy[(4-methylphenyl)sulfonyl]anilino}-N-(4-methoxyphenyl)acetamide
333451-63-1 [RN]
UEXMESFLAMSQQA-UHFFFAOYSA-N

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

AG-690/15439878 [DBID]
BAS 02192225 [DBID]
ZINC00652541 [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: 1.614
    Molar Refractivity: 123.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 338.62
    ACD/KOC (pH 5.5): 2250.95
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 338.63
    ACD/KOC (pH 7.4): 2251.05
    Polar Surface Area: 93 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 355.3±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  0.15
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.825E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -11.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0598
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9494  (months      )
   Biowin4 (Primary Survey Model) :   3.4831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1167
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9999
 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):  9.76E-010 Pa (7.32E-012 mm Hg)
  Log Koa (Koawin est  ): 16.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+003 
       Octanol/air (Koa) model:  6.56E+003 
   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 =  37.2402 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.447 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    :  7.654E+004
      Log Koc:  4.884 

 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 = 2.878 (BCF = 755.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.052E+010  hours   (1.272E+009 days)
    Half-Life from Model Lake : 3.329E+011  hours   (1.387E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0303          6.89         1000       
   Water     8.04            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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