ChemSpider 2D Image | 4-(2-Oxo-1-pyrrolidinyl)-N-{3-[2-(2-pyridinyl)ethyl]phenyl}benzenesulfonamide | C23H23N3O3S

4-(2-Oxo-1-pyrrolidinyl)-N-{3-[2-(2-pyridinyl)ethyl]phenyl}benzenesulfonamide

  • Molecular FormulaC23H23N3O3S
  • Average mass421.512 Da
  • Monoisotopic mass421.146027 Da
  • ChemSpider ID1250070

More details:

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

4-(2-Oxo-1-pyrrolidinyl)-N-{3-[2-(2-pyridinyl)ethyl]phenyl}benzenesulfonamide [ACD/IUPAC Name]
4-(2-Oxo-1-pyrrolidinyl)-N-{3-[2-(2-pyridinyl)éthyl]phényl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-(2-Oxo-1-pyrrolidinyl)-N-{3-[2-(2-pyridinyl)ethyl]phenyl}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(2-oxo-1-pyrrolidinyl)-N-[3-[2-(2-pyridinyl)ethyl]phenyl]- [ACD/Index Name]
1-[4-({[3-(2-(2-pyridyl)ethyl)phenyl]amino}sulfonyl)phenyl]pyrrolidin-2-one
4-(2-oxopyrrolidin-1-yl)-N-[3-(2-pyridin-2-ylethyl)phenyl]benzenesulfonamide
4-(2-oxopyrrolidin-1-yl)-N-{3-[2-(pyridin-2-yl)ethyl]phenyl}benzene-1-sulfonamide
4-(2-oxopyrrolidin-1-yl)-N-{3-[2-(pyridin-2-yl)ethyl]phenyl}benzenesulfonamide
695212-99-8 [RN]
MFCD03856221

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

A3355/0142381 [DBID]
ChemDiv2_002623 [DBID]
ZINC01444225 [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: 653.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.1±34.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 116.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 40.10
    ACD/KOC (pH 5.5): 385.30
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 77.77
    ACD/KOC (pH 7.4): 747.36
    Polar Surface Area: 88 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 316.3±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-014  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  30.94
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -13.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.3166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8496  (months      )
   Biowin4 (Primary Survey Model) :   3.2892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4023
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8395
 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):  4.56E-009 Pa (3.42E-011 mm Hg)
  Log Koa (Koawin est  ): 17.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  658 
       Octanol/air (Koa) model:  6.08E+004 
   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 = 118.3036 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 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    :  5.323E+005
      Log Koc:  5.726 

 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 = 2.151 (BCF = 141.5)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.428E+012  hours   (1.012E+011 days)
    Half-Life from Model Lake : 2.649E+013  hours   (1.104E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000112        2.17         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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