ChemSpider 2D Image | N-(2-{4-[(4-Benzyl-1-piperazinyl)sulfonyl]phenyl}ethyl)acetamide | C21H27N3O3S

N-(2-{4-[(4-Benzyl-1-piperazinyl)sulfonyl]phenyl}ethyl)acetamide

  • Molecular FormulaC21H27N3O3S
  • Average mass401.522 Da
  • Monoisotopic mass401.177307 Da
  • ChemSpider ID1051925

More details:

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

Acetamide, N-[2-[4-[[4-(phenylmethyl)-1-piperazinyl]sulfonyl]phenyl]ethyl]- [ACD/Index Name]
N-(2-{4-[(4-Benzyl-1-piperazinyl)sulfonyl]phenyl}ethyl)acetamid [German] [ACD/IUPAC Name]
N-(2-{4-[(4-Benzyl-1-piperazinyl)sulfonyl]phenyl}ethyl)acetamide [ACD/IUPAC Name]
N-(2-{4-[(4-Benzyl-1-pipérazinyl)sulfonyl]phényl}éthyl)acétamide [French] [ACD/IUPAC Name]
MFCD03854760
N-(2-{4-[(4-benzylpiperazin-1-yl)sulfonyl]phenyl}ethyl)acetamide
N-[2-(4-{[4-benzylpiperazinyl]sulfonyl}phenyl)ethyl]acetamide
N-[2-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]ethyl]acetamide
N-{2-[4-(4-BENZYLPIPERAZIN-1-YLSULFONYL)PHENYL]ETHYL}ACETAMIDE

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.600
    Molar Refractivity: 111.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 18.73
    ACD/KOC (pH 5.5): 245.36
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.89
    ACD/KOC (pH 7.4): 404.54
    Polar Surface Area: 78 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 325.9±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  78.88
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.001E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -15.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7440
   Biowin2 (Non-Linear Model)     :   0.5378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9500  (months      )
   Biowin4 (Primary Survey Model) :   3.1222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3493
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1101
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  1.82E+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 = 134.7642 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.952 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    :  2.076E+005
      Log Koc:  5.317 

 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 = 0.724 (BCF = 5.3)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.035E+013  hours   (2.098E+012 days)
    Half-Life from Model Lake : 5.493E+014  hours   (2.289E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.97e-006       1.9          1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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