ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-N-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}methanesulfonamide | C22H29N3O6S

N-(3,4-Dimethoxyphenyl)-N-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}methanesulfonamide

  • Molecular FormulaC22H29N3O6S
  • Average mass463.547 Da
  • Monoisotopic mass463.177704 Da
  • ChemSpider ID3190189

More details:

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

Methanesulfonamide, N-(3,4-dimethoxyphenyl)-N-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-N-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}methanesulfonamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-N-{2-[4-(4-méthoxyphényl)-1-pipérazinyl]-2-oxoéthyl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-N-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}methansulfonamid [German] [ACD/IUPAC Name]
732260-07-0 [RN]
N-(3,4-dimethoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
N-(3,4-dimethoxyphenyl)-N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}methanesulfonamide
N-(3,4-Dimethoxy-phenyl)-N-{2-[4-(4-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-methanesulfonamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 680.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.5±34.3 °C
    Index of Refraction: 1.591
    Molar Refractivity: 121.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.22
    ACD/KOC (pH 5.5): 113.18
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.28
    ACD/KOC (pH 7.4): 114.60
    Polar Surface Area: 97 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 359.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.12E-010 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):  31.51
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.523E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -14.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9275
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1481
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7130
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 16.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  8.83E+003 
   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 = 255.8526 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 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    :  2.2E+004
      Log Koc:  4.342 

 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 = 0.733 (BCF = 5.404)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.562E+013  hours   (1.068E+012 days)
    Half-Life from Model Lake : 2.795E+014  hours   (1.165E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       3.49e-006       1            1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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