ChemSpider 2D Image | 4-Methoxy-3-methyl-N-[2-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)ethyl]benzenesulfonamide | C20H28N4O3S

4-Methoxy-3-methyl-N-[2-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)ethyl]benzenesulfonamide

  • Molecular FormulaC20H28N4O3S
  • Average mass404.526 Da
  • Monoisotopic mass404.188202 Da
  • ChemSpider ID4470029

More details:

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

4-Methoxy-3-methyl-N-[2-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-3-méthyl-N-[2-(4-méthyl-1-pipérazinyl)-2-(3-pyridinyl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-3-methyl-N-[2-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-3-methyl-N-[2-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)ethyl]- [ACD/Index Name]
4-methoxy-3-methyl-N-(2-(4-methylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
4-methoxy-3-methyl-N-[2-(4-methylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl]benzene-1-sulfonamide
4-methoxy-3-methyl-N-[2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
863558-53-6 [RN]

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

MLS000102741 [DBID]
SMR000018057 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±32.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 110.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): -0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.52
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 5.92
    ACD/KOC (pH 7.4): 98.94
    Polar Surface Area: 83 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 332.6±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-011  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  5.595e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.405E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -16.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1764
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4485  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6779  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2809
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1144
 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):  8.43E-007 Pa (6.32E-009 mm Hg)
  Log Koa (Koawin est  ): 17.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56 
       Octanol/air (Koa) model:  7.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.3559 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.175E+005
      Log Koc:  5.337 

 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 = 0.218 (BCF = 1.652)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.652E+014  hours   (4.022E+013 days)
    Half-Life from Model Lake : 1.053E+016  hours   (4.387E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.93e-009       1.19         1000       
   Water     44.1            4.32e+003    1000       
   Soil      55.7            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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