ChemSpider 2D Image | N-(4-{[4-(4-Hydroxy-3,5-dimethoxybenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide | C21H27N3O6S

N-(4-{[4-(4-Hydroxy-3,5-dimethoxybenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide

  • Molecular FormulaC21H27N3O6S
  • Average mass449.521 Da
  • Monoisotopic mass449.162048 Da
  • ChemSpider ID561916

More details:

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

Acetamide, N-[4-[[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(4-Hydroxy-3,5-dimethoxybenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(4-Hydroxy-3,5-dimethoxybenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(4-Hydroxy-3,5-diméthoxybenzyl)-1-pipérazinyl]sulfonyl}phényl)acétamide [French] [ACD/IUPAC Name]
N-{4-[4-(4-Hydroxy-3,5-dimethoxy-benzyl)-piperazine-1-sulfonyl]-phenyl}-acetamide
451461-91-9 [RN]
N-(4-{[4-(4-hydroxy-3,5-dimethoxybenzyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
N-[4-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide

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

BAS 03152600 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 116.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 2.97
    ACD/KOC (pH 5.5): 70.22
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.89
    ACD/KOC (pH 7.4): 91.89
    Polar Surface Area: 117 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 333.7±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-016  (Modified Grain method)
    Subcooled liquid VP: 2.46E-013 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):  112.7
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4337.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -21.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9181
   Biowin2 (Non-Linear Model)     :   0.9241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8369  (months      )
   Biowin4 (Primary Survey Model) :   3.3105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0550
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6686
 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):  3.28E-011 Pa (2.46E-013 mm Hg)
  Log Koa (Koawin est  ): 22.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+004 
       Octanol/air (Koa) model:  6.31E+009 
   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 = 319.3235 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.117 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.161E+004
      Log Koc:  4.065 

 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 = 0.314 (BCF = 2.059)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.238E+019  hours   (2.599E+018 days)
    Half-Life from Model Lake : 6.805E+020  hours   (2.835E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.42e-009       0.804        1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement