ChemSpider 2D Image | 4-Cyano-2-fluoro-N-{4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}benzamide | C19H19FN4O3S

4-Cyano-2-fluoro-N-{4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}benzamide

  • Molecular FormulaC19H19FN4O3S
  • Average mass402.443 Da
  • Monoisotopic mass402.116180 Da
  • ChemSpider ID899433

More details:

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

4-Cyan-2-fluor-N-{4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-Cyano-2-fluoro-N-{4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}benzamide [ACD/IUPAC Name]
4-Cyano-2-fluoro-N-{4-[4-(méthylsulfonyl)-1-pipérazinyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-cyano-2-fluoro-N-[4-[4-(methylsulfonyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
4-Cyano-2-fluoro-N-[4-(4-methanesulfonyl-piperazin-1-yl)-phenyl]-benzamide
4-CYANO-2-FLUORO-N-[4-(4-METHANESULFONYLPIPERAZIN-1-YL)PHENYL]BENZAMIDE
4-cyano-2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
4-cyano-2-fluoro-N-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}benzamide
676157-46-3 [RN]
NYHWBQSUAIMRDR-UHFFFAOYSA-N

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

AG-670/42445343 [DBID]
BAS 07006228 [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: 1.651
    Molar Refractivity: 102.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 2.68
    ACD/KOC (pH 5.5): 59.17
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.89
    ACD/KOC (pH 7.4): 108.04
    Polar Surface Area: 102 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 279.8±5.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-013  (Modified Grain method)
    Subcooled liquid VP: 8.08E-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):  49.02
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.452E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -15.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0579
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5115  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2175
   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):  1.08E-008 Pa (8.08E-011 mm Hg)
  Log Koa (Koawin est  ): 16.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  278 
       Octanol/air (Koa) model:  2E+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 = 120.7538 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 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    :  3849
      Log Koc:  3.585 

 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 = 0.666 (BCF = 4.639)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.636E+013  hours   (2.765E+012 days)
    Half-Life from Model Lake : 7.239E+014  hours   (3.016E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.89e-006       2.13         1000       
   Water     29.9            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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