ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]benzenesulfonamide | C26H29N3O5S

N-(3,4-Dimethoxyphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]benzenesulfonamide

  • Molecular FormulaC26H29N3O5S
  • Average mass495.591 Da
  • Monoisotopic mass495.182800 Da
  • ChemSpider ID865013

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

Benzenesulfonamide, N-(3,4-dimethoxyphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-N-[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
N-(3,4-dimethoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
333745-40-7 [RN]
AC1LJIN4
AGN-PC-0JZ6QK
AKOS000594648
MCULE-1152289427
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/15274241 [DBID]
BAS 02903216 [DBID]
ZINC00656015 [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: 706.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.4±3.0 kJ/mol
    Flash Point: 381.1±35.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 135.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 64.64
    ACD/KOC (pH 5.5): 687.31
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 64.85
    ACD/KOC (pH 7.4): 689.53
    Polar Surface Area: 88 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 384.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-015  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  1.349
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.428E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0365
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0940
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8681
 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):  7.79E-010 Pa (5.84E-012 mm Hg)
  Log Koa (Koawin est  ): 17.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+003 
       Octanol/air (Koa) model:  6E+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 = 253.9622 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 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    :  1.707E+005
      Log Koc:  5.232 

 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 = 1.782 (BCF = 60.57)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.852E+012  hours   (3.272E+011 days)
    Half-Life from Model Lake : 8.566E+013  hours   (3.569E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       9.63e-005       1.01         1000       
   Water     5.71            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.287           3.89e+004    0          
     Persistence Time: 7.02e+003 hr

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