ChemSpider 2D Image | N-(4-{4-[(4-Chlorophenyl)sulfonyl]-1-piperazinyl}-3-fluorophenyl)-3-methylbutanamide | C21H25ClFN3O3S

N-(4-{4-[(4-Chlorophenyl)sulfonyl]-1-piperazinyl}-3-fluorophenyl)-3-methylbutanamide

  • Molecular FormulaC21H25ClFN3O3S
  • Average mass453.958 Da
  • Monoisotopic mass453.128906 Da
  • ChemSpider ID1226198

More details:

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

Butanamide, N-[4-[4-[(4-chlorophenyl)sulfonyl]-1-piperazinyl]-3-fluorophenyl]-3-methyl- [ACD/Index Name]
N-(4-{4-[(4-Chlorophenyl)sulfonyl]-1-piperazinyl}-3-fluorophenyl)-3-methylbutanamide [ACD/IUPAC Name]
N-(4-{4-[(4-Chlorophényl)sulfonyl]-1-pipérazinyl}-3-fluorophényl)-3-méthylbutanamide [French] [ACD/IUPAC Name]
N-(4-{4-[(4-Chlorphenyl)sulfonyl]-1-piperazinyl}-3-fluorphenyl)-3-methylbutanamid [German] [ACD/IUPAC Name]
866131-35-3 [RN]
MFCD04125974 [MDL number]
N-(4-(4-((4-CHLOROPHENYL)SULFONYL)PIPERAZINO)-3-FLUOROPHENYL)-3-METHYLBUTANAMIDE
N-(4-{4-[(4-chlorophenyl)sulfonyl]piperazino}-3-fluorophenyl)-3-methylbutanamide
N-{4-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]-3-fluorophenyl}-3-methylbutanamide

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

ZINC01399164 [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: 1.602
    Molar Refractivity: 116.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 478.21
    ACD/KOC (pH 5.5): 2340.79
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 980.64
    ACD/KOC (pH 7.4): 4800.14
    Polar Surface Area: 78 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 339.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  0.43
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -12.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4561
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2734  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9583  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4371
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6560
 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):  1.1E-008 Pa (8.22E-011 mm Hg)
  Log Koa (Koawin est  ): 17.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  2.47E+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 =  77.6689 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.653 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    :  1.475E+005
      Log Koc:  5.169 

 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 = 2.469 (BCF = 294.5)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.886E+011  hours   (1.619E+010 days)
    Half-Life from Model Lake : 4.239E+012  hours   (1.766E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000102        3.3          1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.32            3.89e+004    0          
     Persistence Time: 8.19e+003 hr

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