ChemSpider 2D Image | N-(2,5-diethoxy-4-morpholinophenyl)ethane-1-sulfonamide | C16H26N2O5S

N-(2,5-diethoxy-4-morpholinophenyl)ethane-1-sulfonamide

  • Molecular FormulaC16H26N2O5S
  • Average mass358.453 Da
  • Monoisotopic mass358.156250 Da
  • ChemSpider ID2028881

More details:

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

Ethanesulfonamide, N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-(2,5-diethoxy-4-morpholinophenyl)ethane-1-sulfonamide
N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]ethanesulfonamide [ACD/IUPAC Name]
N-[2,5-Diéthoxy-4-(4-morpholinyl)phényl]éthanesulfonamide [French] [ACD/IUPAC Name]
N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]ethansulfonamid [German] [ACD/IUPAC Name]
N-(2,5-DIETHOXY-4-MORPHOLIN-4-YLPHENYL)ETHANESULFONAMIDE
N-[2,5-diethoxy-4-(morpholin-4-yl)phenyl]ethane-1-sulfonamide

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

Maybridge4_004716 [DBID]
ZINC01035999 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.4±32.9 °C
Index of Refraction: 1.550
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: 1.61
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 15.55
ACD/KOC (pH 5.5): 235.19
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.57
ACD/KOC (pH 7.4): 280.91
Polar Surface Area: 85 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 290.8±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) =  2.61

 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):  32.24
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  344.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.067E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2881
   Biowin2 (Non-Linear Model)     :   0.0378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0273  (months      )
   Biowin4 (Primary Survey Model) :   3.1871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1977
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9717
 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  ): 12.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  2.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.6183 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.139 Min
   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    :  183.5
      Log Koc:  2.264 

 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 = 1.313 (BCF = 20.55)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+009  hours   (4.441E+007 days)
    Half-Life from Model Lake : 1.163E+010  hours   (4.845E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       4.27e-005       0.871        1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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