ChemSpider 2D Image | 2-(N-ethyl-4-ethoxy-3-methylbenzenesulfonamido)-N-(1-methoxypropan-2-yl)acetamide | C17H28N2O5S

2-(N-ethyl-4-ethoxy-3-methylbenzenesulfonamido)-N-(1-methoxypropan-2-yl)acetamide

  • Molecular FormulaC17H28N2O5S
  • Average mass372.480 Da
  • Monoisotopic mass372.171906 Da
  • ChemSpider ID17531885

More details:

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

2-(N-ethyl-4-ethoxy-3-methylbenzenesulfonamido)-N-(1-methoxypropan-2-yl)acetamide
Acetamide, 2-[[(4-ethoxy-3-methylphenyl)sulfonyl]ethylamino]-N-(2-methoxy-1-methylethyl)- [ACD/Index Name]
N2-[(4-Ethoxy-3-methylphenyl)sulfonyl]-N2-ethyl-N-(1-methoxy-2-propanyl)glycinamid [German] [ACD/IUPAC Name]
N2-[(4-Ethoxy-3-methylphenyl)sulfonyl]-N2-ethyl-N-(1-methoxy-2-propanyl)glycinamide [ACD/IUPAC Name]
N2-[(4-Éthoxy-3-méthylphényl)sulfonyl]-N2-éthyl-N-(1-méthoxy-2-propanyl)glycinamide [French] [ACD/IUPAC Name]
2-(N-ETHYL4-ETHOXY-3-METHYLBENZENESULFONAMIDO)-N-(1-METHOXYPROPAN-2-YL)ACETAMIDE
2-[(4-Ethoxy-3-methyl-benzenesulfonyl)-ethyl-amino]-N-(2-methoxy-1-methyl-ethyl)-acetamide
2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]-N-(1-methoxypropan-2-yl)acetamide
917213-73-1 [RN]
N2-[(4-ethoxy-3-methylphenyl)sulfonyl]-N2-ethyl-N-(1-methoxypropan-2-yl)glycinamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.515
    Molar Refractivity: 97.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.90
    ACD/KOC (pH 5.5): 538.49
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.90
    ACD/KOC (pH 7.4): 538.49
    Polar Surface Area: 93 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 323.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-011  (Modified Grain method)
    Subcooled liquid VP: 8.06E-009 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):  370.6
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1095.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.239E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -11.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6196
   Biowin2 (Non-Linear Model)     :   0.4518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1802  (months      )
   Biowin4 (Primary Survey Model) :   3.5146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1421
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8493
 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):  1.07E-006 Pa (8.06E-009 mm Hg)
  Log Koa (Koawin est  ): 13.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6571 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  762.8
      Log Koc:  2.882 

 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 = 0.280 (BCF = 1.904)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.52E+010  hours   (1.467E+009 days)
    Half-Life from Model Lake :  3.84E+011  hours   (1.6E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.16e-005       3.74         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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