ChemSpider 2D Image | 4-[4-(4-Morpholinylcarbonyl)-2-oxo-1-pyrrolidinyl]-N,N-dipropylbenzenesulfonamide | C21H31N3O5S

4-[4-(4-Morpholinylcarbonyl)-2-oxo-1-pyrrolidinyl]-N,N-dipropylbenzenesulfonamide

  • Molecular FormulaC21H31N3O5S
  • Average mass437.553 Da
  • Monoisotopic mass437.198456 Da
  • ChemSpider ID17534227

More details:

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

4-[4-(4-Morpholinylcarbonyl)-2-oxo-1-pyrrolidinyl]-N,N-dipropylbenzenesulfonamide [ACD/IUPAC Name]
4-[4-(4-Morpholinylcarbonyl)-2-oxo-1-pyrrolidinyl]-N,N-dipropylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-[4-(4-Morpholinylcarbonyl)-2-oxo-1-pyrrolidinyl]-N,N-dipropylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[4-(4-morpholinylcarbonyl)-2-oxo-1-pyrrolidinyl]-N,N-dipropyl- [ACD/Index Name]
1-{4-[(dipropylamino)sulfonyl]phenyl}-4-(morpholin-4-ylcarbonyl)pyrrolidin-2-one
4-[4-(morpholin-4-ylcarbonyl)-2-oxopyrrolidin-1-yl]-N,N-dipropylbenzenesulfonamide
4-[4-(morpholine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-dipropylbenzenesulfonamide
4-[4-(Morpholine-4-carbonyl)-2-oxo-pyrrolidin-1-yl]-N,N-dipropyl-benzenesulfonamide
924970-59-2 [RN]
MFCD09270373

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 688.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 370.2±34.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 114.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.45
    ACD/KOC (pH 5.5): 258.30
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.45
    ACD/KOC (pH 7.4): 258.30
    Polar Surface Area: 96 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 347.9±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 4.67E-011 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):  411.3
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4392.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -13.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6122
   Biowin2 (Non-Linear Model)     :   0.2225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1151  (months      )
   Biowin4 (Primary Survey Model) :   3.6176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0273
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6745
 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):  6.23E-009 Pa (4.67E-011 mm Hg)
  Log Koa (Koawin est  ): 14.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  482 
       Octanol/air (Koa) model:  49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2499 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1213
      Log Koc:  3.084 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+012  hours   (7.396E+010 days)
    Half-Life from Model Lake : 1.936E+013  hours   (8.068E+011 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       0.000262        2.61         1000       
   Water     45.7            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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