ChemSpider 2D Image | N-{4-[(4-Methyl-1-piperazinyl)sulfonyl]phenyl}acetamide | C13H19N3O3S

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

  • Molecular FormulaC13H19N3O3S
  • Average mass297.373 Da
  • Monoisotopic mass297.114716 Da
  • ChemSpider ID668470

More details:

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

Acetamide, N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(4-Methyl-1-piperazinyl)sulfonyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(4-Methyl-1-piperazinyl)sulfonyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(4-Méthyl-1-pipérazinyl)sulfonyl]phényl}acétamide [French] [ACD/IUPAC Name]
N-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}acetamide
4-ACETYLAMINO-N-METHYLPIPERAZINYLBENZENESULFONAMIDE
88858-84-8 [RN]
AC1LG3D3
ACMC-20leh2
FIFVSQIZNIIPJZ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36608031 [DBID]
BAS 00627987 [DBID]
EU-0076489 [DBID]
MLS000122899 [DBID]
SMR000123508 [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: 1.592
    Molar Refractivity: 77.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.75
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 2.15
    ACD/KOC (pH 7.4): 59.26
    Polar Surface Area: 78 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 228.9±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
    Subcooled liquid VP: 7.89E-008 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):  5365
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2412e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.366E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -13.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6109
   Biowin2 (Non-Linear Model)     :   0.3218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2330  (months      )
   Biowin4 (Primary Survey Model) :   3.3361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0182
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8276
 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):  1.05E-005 Pa (7.89E-008 mm Hg)
  Log Koa (Koawin est  ): 13.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7575 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.2
      Log Koc:  2.508 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+012  hours   (6.214E+010 days)
    Half-Life from Model Lake : 1.627E+013  hours   (6.779E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.23e-007       2.28         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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