ChemSpider 2D Image | 4-methoxy-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-3-methylbenzenesulfonamide | C26H32N4O4S

4-methoxy-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-3-methylbenzenesulfonamide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID2494030

More details:






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

4-Methoxy-N-{2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl}-3-methylbenzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-{2-[4-(2-méthoxyphényl)-1-pipérazinyl]-2-(3-pyridinyl)éthyl}-3-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-{2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl}-3-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-methoxy-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-3-methylbenzenesulfonamide
Benzenesulfonamide, 4-methoxy-N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl]-3-methyl- [ACD/Index Name]
4-methoxy-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)-3-methylbenzenesulfonamide
4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3-methylbenzenesulfonamide
863586-53-2 [RN]

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

MLS000094422 [DBID]
SMR000029995 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 680.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.2±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 137.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 6.45
ACD/KOC (pH 5.5): 49.22
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 165.36
ACD/KOC (pH 7.4): 1261.61
Polar Surface Area: 92 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 400.8±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-014  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  189.1
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -17.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2645
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1868  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6222  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3268
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3182
 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):  2.72E-009 Pa (2.04E-011 mm Hg)
  Log Koa (Koawin est  ): 20.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  9.08E+007 
   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 = 276.6917 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.833 Min
   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    :  8.2E+005
      Log Koc:  5.914 

 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 = 1.922 (BCF = 83.55)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.675E+015  hours   (3.198E+014 days)
    Half-Life from Model Lake : 8.373E+016  hours   (3.489E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       2.55e-008       0.928        1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.44e+003 hr




                    

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