ChemSpider 2D Image | 2,6-Difluoro-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamide | C18H19F2N3O3S

2,6-Difluoro-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamide

  • Molecular FormulaC18H19F2N3O3S
  • Average mass395.424 Da
  • Monoisotopic mass395.111511 Da
  • ChemSpider ID12279671

More details:

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

2,6-Difluor-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
2,6-Difluoro-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamide [ACD/IUPAC Name]
2,6-Difluoro-N-{4-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,6-difluoro-N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]- [ACD/Index Name]
(2,6-difluorophenyl)-N-{4-[(4-methylpiperazinyl)sulfonyl]phenyl}carboxamide
2,6-Difluoro-N-[4-(4-methyl-piperazine-1-sulfonyl)-phenyl]-benzamide
2,6-difluoro-N-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}benzamide
MFCD06643952

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: 1.607
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 48.85
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.84
ACD/KOC (pH 7.4): 236.52
Polar Surface Area: 78 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 283.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.49  (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):  26.96
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  441.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -14.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0558
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2509
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0343
 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  ): 16.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  9.08E+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 = 115.4445 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 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    :  8390
      Log Koc:  3.924 

 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 = 1.179 (BCF = 15.09)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.397E+012  hours   (2.665E+011 days)
    Half-Life from Model Lake : 6.979E+013  hours   (2.908E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       5e-007          2.22         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

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