ChemSpider 2D Image | 4-Methoxy-3-(1-pyrrolidinylcarbonyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzenesulfonamide | C22H27N3O6S2

4-Methoxy-3-(1-pyrrolidinylcarbonyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzenesulfonamide

  • Molecular FormulaC22H27N3O6S2
  • Average mass493.596 Da
  • Monoisotopic mass493.134125 Da
  • ChemSpider ID17528817

More details:

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

4-Methoxy-3-(1-pyrrolidinylcarbonyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-3-(1-pyrrolidinylcarbonyl)-N-[4-(1-pyrrolidinylsulfonyl)phényl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-3-(1-pyrrolidinylcarbonyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-3-(1-pyrrolidinylcarbonyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
4-methoxy-3-(pyrrolidin-1-ylcarbonyl)-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzenesulfonamide
4-methoxy-3-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
4-METHOXY-3-(PYRROLIDINE-1-CARBONYL)-N-[4-(PYRROLIDINE-1-SULFONYL)PHENYL]BENZENE-1-SULFONAMIDE
4-Methoxy-3-(pyrrolidine-1-carbonyl)-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzenesulfonamide
4-METHOXY-3-(PYRROLIDINE-1-CARBONYL)-N-[4-(PYRROLIDINE-1-SULFONYL)PHENYL]BENZENESULFONAMIDE
905803-55-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 715.7±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.6±3.0 kJ/mol
    Flash Point: 386.7±35.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 124.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 26.33
    ACD/KOC (pH 5.5): 348.79
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 2.77
    ACD/KOC (pH 7.4): 36.64
    Polar Surface Area: 130 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 347.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  9.571
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.957E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -15.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8546
   Biowin2 (Non-Linear Model)     :   0.7189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9961  (months      )
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2187
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2615
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 17.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  1.67E+005 
   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 =  52.4627 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.447 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    :  1.161E+004
      Log Koc:  4.065 

 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 = 1.027 (BCF = 10.63)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.088E+014  hours   (8.7E+012 days)
    Half-Life from Model Lake : 2.278E+015  hours   (9.491E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       6.35e-005       4.89         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement