ChemSpider 2D Image | N'-{4-[4-(4-Fluorophenyl)-1-piperazinyl]-4-oxobutanoyl}nicotinohydrazide | C20H22FN5O3

N'-{4-[4-(4-Fluorophenyl)-1-piperazinyl]-4-oxobutanoyl}nicotinohydrazide

  • Molecular FormulaC20H22FN5O3
  • Average mass399.419 Da
  • Monoisotopic mass399.170654 Da
  • ChemSpider ID3760392

More details:

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

1-Piperazinebutanoic acid, 4-(4-fluorophenyl)-γ-oxo-, 2-(3-pyridinylcarbonyl)hydrazide [ACD/Index Name]
N'-{4-[4-(4-Fluorophenyl)-1-piperazinyl]-4-oxobutanoyl}nicotinohydrazide [ACD/IUPAC Name]
N'-{4-[4-(4-Fluorophényl)-1-pipérazinyl]-4-oxobutanoyl}nicotinohydrazide [French] [ACD/IUPAC Name]
N'-{4-[4-(4-Fluorophenyl)piperazin-1-yl]-4-oxobutanoyl}nicotinohydrazide
N'-{4-[4-(4-Fluorphenyl)-1-piperazinyl]-4-oxobutanoyl}nicotinohydrazid [German] [ACD/IUPAC Name]
4-[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]-4-OXO-N`-(PYRIDINE-3-CARBONYL)BUTANEHYDRAZIDE
N'-{4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl}pyridine-3-carbohydrazide
Nicotinic acid N'-{4-[4-(4-fluoro-phenyl)-piperazin-1-yl]-4-oxo-butyryl}-hydrazide

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

ZINC04676789 [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: 721.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.3±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.31
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.11
Polar Surface Area: 95 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 305.1±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-015  (Modified Grain method)
    Subcooled liquid VP: 4.28E-012 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):  98.21
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.355E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -20.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4023
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3864  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5800
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3571
 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):  5.71E-010 Pa (4.28E-012 mm Hg)
  Log Koa (Koawin est  ): 20.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E+003 
       Octanol/air (Koa) model:  2.07E+008 
   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 = 112.0571 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 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    :  9648
      Log Koc:  3.984 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.438E+019  hours   (1.016E+018 days)
    Half-Life from Model Lake : 2.659E+020  hours   (1.108E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.78e-010       2.29         1000       
   Water     52.7            4.32e+003    1000       
   Soil      47.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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