ChemSpider 2D Image | 2,5-Dimethoxy-4-methyl-N-[3-(4-morpholinyl)propyl]benzenesulfonamide | C16H26N2O5S

2,5-Dimethoxy-4-methyl-N-[3-(4-morpholinyl)propyl]benzenesulfonamide

  • Molecular FormulaC16H26N2O5S
  • Average mass358.453 Da
  • Monoisotopic mass358.156250 Da
  • ChemSpider ID7555421

More details:

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

2,5-Dimethoxy-4-methyl-N-[3-(4-morpholinyl)propyl]benzenesulfonamide [ACD/IUPAC Name]
2,5-Diméthoxy-4-méthyl-N-[3-(4-morpholinyl)propyl]benzènesulfonamide [French] [ACD/IUPAC Name]
2,5-Dimethoxy-4-methyl-N-[3-(4-morpholinyl)propyl]benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Dimethoxy-4-methyl-N-[3-(morpholin-4-yl)propyl]benzenesulfonamide
Benzenesulfonamide, 2,5-dimethoxy-4-methyl-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
[(2,5-dimethoxy-4-methylphenyl)sulfonyl](3-morpholin-4-ylpropyl)amine
2,5-dimethoxy-4-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
2,5-dimethoxy-4-methyl-N-(3-morpholinopropyl)benzenesulfonamide
873675-14-0 [RN]
AC1PNZB7
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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: 526.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.2±32.9 °C
    Index of Refraction: 1.525
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.84
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 9.53
    ACD/KOC (pH 7.4): 155.51
    Polar Surface Area: 85 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 301.9±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  3969
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4406.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.304E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -12.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3428
   Biowin2 (Non-Linear Model)     :   0.0654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9525  (months      )
   Biowin4 (Primary Survey Model) :   3.1185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2387
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2639
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 13.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  6.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.7773 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  599
      Log Koc:  2.777 

 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 = 0.337 (BCF = 2.173)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.18E+010  hours   (2.158E+009 days)
    Half-Life from Model Lake : 5.651E+011  hours   (2.354E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.53e-006       1.46         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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