ChemSpider 2D Image | 3-Methoxy-N-(4-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}benzyl)benzenesulfonamide | C26H29N3O5S

3-Methoxy-N-(4-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}benzyl)benzenesulfonamide

  • Molecular FormulaC26H29N3O5S
  • Average mass495.591 Da
  • Monoisotopic mass495.182800 Da
  • ChemSpider ID853105

More details:

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

3-Methoxy-N-(4-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}benzyl)benzenesulfonamide [ACD/IUPAC Name]
3-Méthoxy-N-(4-{[4-(2-méthoxyphényl)-1-pipérazinyl]carbonyl}benzyl)benzènesulfonamide [French] [ACD/IUPAC Name]
3-Methoxy-N-(4-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}benzyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-methoxy-N-[[4-[[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl]phenyl]methyl]- [ACD/Index Name]
3-methoxy-N-({4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl}methyl)benzene-1-sulfonamide
3-methoxy-N-(4-(4-(2-methoxyphenyl)piperazine-1-carbonyl)benzyl)benzenesulfonamide
3-methoxy-N-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]benzenesulfonamide
690643-92-6 [RN]
AC1LK3HK
AGN-PC-0JYYKC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/42210314 [DBID]
ZINC00630855 [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: 714.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.4±3.0 kJ/mol
    Flash Point: 385.6±35.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 135.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 172.22
    ACD/KOC (pH 5.5): 1386.76
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 172.41
    ACD/KOC (pH 7.4): 1388.33
    Polar Surface Area: 97 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 389.1±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-015  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  1.535
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.793E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -16.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.7183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6787  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2074
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2423
 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):  4.13E-010 Pa (3.1E-012 mm Hg)
  Log Koa (Koawin est  ): 20.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E+003 
       Octanol/air (Koa) model:  2.46E+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 = 191.9190 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 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    :  6.746E+004
      Log Koc:  4.829 

 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 = 1.732 (BCF = 53.91)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.692E+015  hours   (1.538E+014 days)
    Half-Life from Model Lake : 4.028E+016  hours   (1.678E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       4.09e-007       1.34         1000       
   Water     5.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.92e+003 hr

    Click to predict properties on the Chemicalize site


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