ChemSpider 2D Image | N-{4-[(4-Isonicotinoyl-1-piperazinyl)sulfonyl]phenyl}acetamide | C18H20N4O4S

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

  • Molecular FormulaC18H20N4O4S
  • Average mass388.441 Da
  • Monoisotopic mass388.120514 Da
  • ChemSpider ID977037

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

Acetamide, N-[4-[[4-(4-pyridinylcarbonyl)-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(4-Isonicotinoyl-1-piperazinyl)sulfonyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(4-Isonicotinoyl-1-piperazinyl)sulfonyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(4-Isonicotinoyl-1-pipérazinyl)sulfonyl]phényl}acétamide [French] [ACD/IUPAC Name]
N-{4-[(4-Isonicotinoylpiperazin-1-yl)sulfonyl]phenyl}acetamide
428834-40-6 [RN]
N-(4-{[4-(pyridin-4-ylcarbonyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
N-(4-{[4-(PYRIDINE-4-CARBONYL)PIPERAZIN-1-YL]SULFONYL}PHENYL)ACETAMIDE
N-[4-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
N-{4-[4-(PYRIDINE-4-CARBONYL)PIPERAZIN-1-YLSULFONYL]PHENYL}ACETAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03153001 [DBID]
ZINC00900017 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 100.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.08
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.68
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.13
    Polar Surface Area: 108 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 279.2±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-014  (Modified Grain method)
    Subcooled liquid VP: 3.47E-011 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):  198.8
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -16.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.7751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0182  (months      )
   Biowin4 (Primary Survey Model) :   3.6794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0787
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9817
 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):  4.63E-009 Pa (3.47E-011 mm Hg)
  Log Koa (Koawin est  ): 16.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  648 
       Octanol/air (Koa) model:  1.28E+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 =  48.8823 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.626 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    :  1924
      Log Koc:  3.284 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.814E+015  hours   (1.173E+014 days)
    Half-Life from Model Lake :  3.07E+016  hours   (1.279E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.22e-007       5.25         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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