ChemSpider 2D Image | 4-Fluoro-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamide | C18H20FN3O3S

4-Fluoro-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamide

  • Molecular FormulaC18H20FN3O3S
  • Average mass377.433 Da
  • Monoisotopic mass377.120941 Da
  • ChemSpider ID933343

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

4-Fluor-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamide [ACD/IUPAC Name]
4-Fluoro-N-{4-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}benzamide [French] [ACD/IUPAC Name]
4-fluoro-N-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}benzamide
Benzamide, 4-fluoro-N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]- [ACD/Index Name]
(4-fluorophenyl)-N-{4-[(4-methylpiperazinyl)sulfonyl]phenyl}carboxamide
4-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
4-Fluoro-N-[4-(4-methyl-piperazine-1-sulfonyl)-phenyl]-benzamide
712318-72-4 [RN]
AC1LM12L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42548491 [DBID]
BAS 09556617 [DBID]
MLS000065208 [DBID]
SMR000078788 [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: 1.618
    Molar Refractivity: 97.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 4.45
    ACD/KOC (pH 5.5): 63.06
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.37
    ACD/KOC (pH 7.4): 317.05
    Polar Surface Area: 78 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 278.9±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-009 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):  51.59
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  485.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.585E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2372
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6491  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2065
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1297
 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):  1.76E-007 Pa (1.32E-009 mm Hg)
  Log Koa (Koawin est  ): 16.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17 
       Octanol/air (Koa) model:  6.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8820 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4971
      Log Koc:  3.696 

 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 = 1.024 (BCF = 10.58)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.291E+012  hours   (3.038E+011 days)
    Half-Life from Model Lake : 7.954E+013  hours   (3.314E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       6.03e-007       2.23         1000       
   Water     17.3            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 3.75e+003 hr

    Click to predict properties on the Chemicalize site


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