ChemSpider 2D Image | 4-Methoxy-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]-N-phenylbenzenesulfonamide | C19H22N2O4S

4-Methoxy-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]-N-phenylbenzenesulfonamide

  • Molecular FormulaC19H22N2O4S
  • Average mass374.454 Da
  • Monoisotopic mass374.130035 Da
  • ChemSpider ID937715

More details:

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

4-Methoxy-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-N-phenyl-benzenesulfonamide
4-Methoxy-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]-N-phenylbenzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-[2-oxo-2-(1-pyrrolidinyl)éthyl]-N-phénylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]-N-phenylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]-N-phenyl- [ACD/Index Name]
339102-38-4 [RN]
4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide
4-methoxy-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-N-phenylbenzene-1-sulfonamide
4-methoxy-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-N-phenylbenzenesulfonamide
MFCD00665367 [MDL number]

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

BAS 02197686 [DBID]
Bionet1_001840 [DBID]
ZINC00824416 [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: 568.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.5±32.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 100.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.36
    ACD/KOC (pH 5.5): 542.27
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 46.36
    ACD/KOC (pH 7.4): 542.27
    Polar Surface Area: 75 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 287.1±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-011  (Modified Grain method)
    Subcooled liquid VP: 8.77E-009 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):  17.43
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -9.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0394
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7281
 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):  1.17E-006 Pa (8.77E-009 mm Hg)
  Log Koa (Koawin est  ): 12.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1960 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5973
      Log Koc:  3.776 

 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 = 1.466 (BCF = 29.22)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.529E+008  hours   (1.471E+007 days)
    Half-Life from Model Lake :  3.85E+009  hours   (1.604E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00367         5.44         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.209           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement