ChemSpider 2D Image | N-(4-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}phenyl)methanesulfonamide | C18H20FN3O3S

N-(4-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}phenyl)methanesulfonamide

  • Molecular FormulaC18H20FN3O3S
  • Average mass377.433 Da
  • Monoisotopic mass377.120941 Da
  • ChemSpider ID2253662

More details:

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

Methanesulfonamide, N-[4-[[4-(4-fluorophenyl)-1-piperazinyl]carbonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}phenyl)methanesulfonamide [ACD/IUPAC Name]
N-(4-{[4-(4-Fluorophényl)-1-pipérazinyl]carbonyl}phényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(4-{[4-(4-Fluorphenyl)-1-piperazinyl]carbonyl}phenyl)methansulfonamid [German] [ACD/IUPAC Name]
835898-49-2 [RN]
N-(4-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}phenyl)methanesulfonamide
N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
N-{4-[4-(4-Fluoro-phenyl)-piperazine-1-carbonyl]-phenyl}-methanesulfonamide
N-{4-[4-(4-FLUOROPHENYL)PIPERAZINE-1-CARBONYL]PHENYL}METHANESULFONAMIDE

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

ZINC04742546 [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: 585.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.6±32.9 °C
    Index of Refraction: 1.630
    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: 0.89
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.28
    ACD/KOC (pH 5.5): 143.67
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 4.55
    ACD/KOC (pH 7.4): 89.82
    Polar Surface Area: 78 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 274.5±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-011  (Modified Grain method)
    Subcooled liquid VP: 9.46E-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):  113
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  275.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.327E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -13.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.966
      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):  1.26E-006 Pa (9.46E-009 mm Hg)
  Log Koa (Koawin est  ): 14.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38 
       Octanol/air (Koa) model:  227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2033 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6280
      Log Koc:  3.798 

 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 = 0.717 (BCF = 5.217)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.216E+011  hours   (2.59E+010 days)
    Half-Life from Model Lake : 6.781E+012  hours   (2.825E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  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       1.31e-006       1.9          1000       
   Water     27.9            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.62e+003 hr

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