ChemSpider 2D Image | N-(2,4-Difluorophenyl)-2-[4-(phenylsulfonyl)-1-piperazinyl]acetamide | C18H19F2N3O3S

N-(2,4-Difluorophenyl)-2-[4-(phenylsulfonyl)-1-piperazinyl]acetamide

  • Molecular FormulaC18H19F2N3O3S
  • Average mass395.424 Da
  • Monoisotopic mass395.111511 Da
  • ChemSpider ID1968370

More details:

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

1-Piperazineacetamide, N-(2,4-difluorophenyl)-4-(phenylsulfonyl)- [ACD/Index Name]
N-(2,4-Difluorophenyl)-2-[4-(phenylsulfonyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(2,4-Difluorophényl)-2-[4-(phénylsulfonyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-(2,4-Difluorphenyl)-2-[4-(phenylsulfonyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Benzenesulfonyl-piperazin-1-yl)-N-(2,4-difluoro-phenyl)-acetamide
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,4-difluorophenyl)acetamide
MFCD06052972
N-(2,4-difluorophenyl)-2-[4-(phenylsulfonyl)piperazin-1-yl]acetamide

    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: 1.608
    Molar Refractivity: 97.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.85
    ACD/KOC (pH 5.5): 535.61
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.57
    ACD/KOC (pH 7.4): 544.02
    Polar Surface Area: 78 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 282.8±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  349.6
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1532.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2244  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1936
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8060
 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):  2.05E-007 Pa (1.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  61.4 
   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 = 117.2681 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 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    :  2.244E+004
      Log Koc:  4.351 

 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 = 0.175 (BCF = 1.497)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.624E+011  hours   (3.593E+010 days)
    Half-Life from Model Lake : 9.408E+012  hours   (3.92E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.39e-006       2.19         1000       
   Water     45              4.32e+003    1000       
   Soil      54.9            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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