ChemSpider 2D Image | 4-Methyl-N-[1-(4-morpholinyl)-1-(2-thienyl)-2-propanyl]benzenesulfonamide | C18H24N2O3S2

4-Methyl-N-[1-(4-morpholinyl)-1-(2-thienyl)-2-propanyl]benzenesulfonamide

  • Molecular FormulaC18H24N2O3S2
  • Average mass380.525 Da
  • Monoisotopic mass380.122833 Da
  • ChemSpider ID10178605

More details:

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

4-Methyl-N-[1-(4-morpholinyl)-1-(2-thienyl)-2-propanyl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[1-(4-morpholinyl)-1-(2-thiényl)-2-propanyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-[1-(4-morpholinyl)-1-(2-thienyl)-2-propanyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[1-methyl-2-(4-morpholinyl)-2-(2-thienyl)ethyl]- [ACD/Index Name]
4-methyl-N-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
4-methyl-N-(1-morpholino-1-(thiophen-2-yl)propan-2-yl)benzenesulfonamide
4-methyl-N-[1-(morpholin-4-yl)-1-(thiophen-2-yl)propan-2-yl]benzene-1-sulfonamide
847380-97-6 [RN]

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

MLS000696650 [DBID]
SMR000235784 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 533.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.3±32.9 °C
    Index of Refraction: 1.596
    Molar Refractivity: 102.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 104.60
    ACD/KOC (pH 5.5): 906.90
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.51
    ACD/KOC (pH 7.4): 1148.86
    Polar Surface Area: 95 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 301.7±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-010  (Modified Grain method)
    Subcooled liquid VP: 3.48E-008 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):  264.7
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  544.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.018E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -10.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0684
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0199  (months      )
   Biowin4 (Primary Survey Model) :   2.9325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3854
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2282
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 13.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  8.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.2035 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.126E+004
      Log Koc:  4.328 

 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 = 1.276 (BCF = 18.87)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.246E+009  hours   (1.769E+008 days)
    Half-Life from Model Lake : 4.632E+010  hours   (1.93E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       5.5e-005        1.23         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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