ChemSpider 2D Image | N-(4-{[4-(Diphenylacetyl)-1-piperazinyl]sulfonyl}phenyl)acetamide | C26H27N3O4S

N-(4-{[4-(Diphenylacetyl)-1-piperazinyl]sulfonyl}phenyl)acetamide

  • Molecular FormulaC26H27N3O4S
  • Average mass477.575 Da
  • Monoisotopic mass477.172241 Da
  • ChemSpider ID977055

More details:

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

Acetamide, N-[4-[[4-(2,2-diphenylacetyl)-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(2,2-Diphénylacétyl)-1-pipérazinyl]sulfonyl}phényl)acétamide [French] [ACD/IUPAC Name]
N-(4-{[4-(Diphenylacetyl)-1-piperazinyl]sulfonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(Diphenylacetyl)-1-piperazinyl]sulfonyl}phenyl)acetamide [ACD/IUPAC Name]
428845-68-5 [RN]
N-(4-{[4-(2,2-diphenylacetyl)-1-piperazinyl]sulfonyl}phenyl)acetamide
N-(4-{[4-(2,2-diphenylacetyl)piperazinyl]sulfonyl}phenyl)acetamide
N-(4-{[4-(diphenylacetyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
N-[4-(4-Diphenylacetyl-piperazine-1-sulfonyl)-phenyl]-acetamide
N-[4-[4-(2,2-diphenylacetyl)piperazin-1-yl]sulfonylphenyl]acetamide

    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: 1.641
    Molar Refractivity: 131.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 194.57
    ACD/KOC (pH 5.5): 1514.01
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 194.57
    ACD/KOC (pH 7.4): 1514.01
    Polar Surface Area: 95 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 364.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-016  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  1.646
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.223E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -15.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2513
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0045  (months      )
   Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2708
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8403
 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):  2.88E-011 Pa (2.16E-013 mm Hg)
  Log Koa (Koawin est  ): 18.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  1.06E+006 
   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 =  59.2519 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.166 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    :  3.35E+005
      Log Koc:  5.525 

 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 = 1.808 (BCF = 64.3)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+014  hours   (5.176E+012 days)
    Half-Life from Model Lake : 1.355E+015  hours   (5.646E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000484        4.33         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.46            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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