ChemSpider 2D Image | 2-Methoxy-5-methyl-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide | C14H22N2O4S

2-Methoxy-5-methyl-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide

  • Molecular FormulaC14H22N2O4S
  • Average mass314.401 Da
  • Monoisotopic mass314.130035 Da
  • ChemSpider ID654010

More details:






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

2-Methoxy-5-methyl-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
2-Méthoxy-5-méthyl-N-[2-(4-morpholinyl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
2-Methoxy-5-methyl-N-[2-(4-morpholinyl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
2-methoxy-5-methyl-N-[2-(morpholin-4-yl)ethyl]benzenesulfonamide
Benzenesulfonamide, 2-methoxy-5-methyl-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
2-methoxy-5-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
2-methoxy-5-methyl-N-[2-(morpholin-4-yl)ethyl]benzene-1-sulfonamide
409357-51-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 485.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.7±31.5 °C
Index of Refraction: 1.537
Molar Refractivity: 81.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 19.87
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.87
ACD/KOC (pH 7.4): 148.70
Polar Surface Area: 76 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 261.4±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-006 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):  2.244e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.973E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2318
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1079  (months      )
   Biowin4 (Primary Survey Model) :   3.1050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1329
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4837
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 11.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.7885 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  446.9
      Log Koc:  2.650 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.803E+009  hours   (1.584E+008 days)
    Half-Life from Model Lake : 4.148E+010  hours   (1.729E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.4e-006        1.52         1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr




                    

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