ChemSpider 2D Image | 4-cyano-2-fluoro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide | C21H21FN4O2

4-cyano-2-fluoro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide

  • Molecular FormulaC21H21FN4O2
  • Average mass380.415 Da
  • Monoisotopic mass380.164856 Da
  • ChemSpider ID2412987

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

4-Cyan-2-fluor-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-cyano-2-fluoro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
4-Cyano-2-fluoro-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
4-Cyano-2-fluoro-N-[4-(4-propionyl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
4-Cyano-2-fluoro-N-[4-(4-propionylpiperazin-1-yl)phenyl]benzamide
Benzamide, 4-cyano-2-fluoro-N-[4-[4-(1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
4-Cyano-2-fluoro-N-[4-(4-propionyl-piperazin-1-yl)-phenyl]-benzamide
876897-22-2 [RN]
AC1MKQ2L
AGN-PC-0KPZOX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11780936 [DBID]
ZINC04412717 [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: 554.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.8±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 102.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.07
    ACD/KOC (pH 5.5): 241.98
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.22
    ACD/KOC (pH 7.4): 244.27
    Polar Surface Area: 76 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 289.9±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-010 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):  30.37
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -14.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2785
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5059  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0241
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5762
 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):  3.15E-008 Pa (2.36E-010 mm Hg)
  Log Koa (Koawin est  ): 16.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.3 
       Octanol/air (Koa) model:  4.61E+003 
   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 = 123.9762 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 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    :  6315
      Log Koc:  3.800 

 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 = 0.976 (BCF = 9.472)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.797E+012  hours   (2.415E+011 days)
    Half-Life from Model Lake : 6.324E+013  hours   (2.635E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       4.82e-006       2.07         1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 3.54e+003 hr

    Click to predict properties on the Chemicalize site


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