ChemSpider 2D Image | 5-Ethyl-2-methoxy-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide | C15H24N2O4S

5-Ethyl-2-methoxy-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide

  • Molecular FormulaC15H24N2O4S
  • Average mass328.427 Da
  • Monoisotopic mass328.145691 Da
  • ChemSpider ID4973717

More details:

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

5-Ethyl-2-methoxy-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
5-Éthyl-2-méthoxy-N-[2-(4-morpholinyl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
5-Ethyl-2-methoxy-N-[2-(4-morpholinyl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
5-Ethyl-2-methoxy-N-[2-(morpholin-4-yl)ethyl]benzenesulfonamide
Benzenesulfonamide, 5-ethyl-2-methoxy-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
5-ethyl-2-methoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
5-ethyl-2-methoxy-N-(2-morpholinoethyl)benzenesulfonamide
898654-50-7 [RN]
AC1O6BOH
AGN-PC-0LTZQV
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 494.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.1±31.5 °C
    Index of Refraction: 1.533
    Molar Refractivity: 86.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 1.97
    ACD/KOC (pH 5.5): 31.12
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.74
    ACD/KOC (pH 7.4): 232.91
    Polar Surface Area: 76 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 277.9±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):  443.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  7053
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8580.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.884E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -10.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2251
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0769  (months      )
   Biowin4 (Primary Survey Model) :   3.0847  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0055
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3133
 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):  9.39E-005 Pa (7.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  0.309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.7191 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  863.5
      Log Koc:  2.936 

 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 = 0.275 (BCF = 1.883)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.931E+009  hours   (1.221E+008 days)
    Half-Life from Model Lake : 3.198E+010  hours   (1.332E+009 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       9.25e-006       1.51         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

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