ChemSpider 2D Image | N'-{5-[4-(3-Chlorophenyl)-1-piperazinyl]-3-methyl-5-oxopentanoyl}nicotinohydrazide | C22H26ClN5O3

N'-{5-[4-(3-Chlorophenyl)-1-piperazinyl]-3-methyl-5-oxopentanoyl}nicotinohydrazide

  • Molecular FormulaC22H26ClN5O3
  • Average mass443.927 Da
  • Monoisotopic mass443.172424 Da
  • ChemSpider ID3871861

More details:

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

1-Piperazinepentanoic acid, 4-(3-chlorophenyl)-β-methyl-δ-oxo-, 2-(3-pyridinylcarbonyl)hydrazide [ACD/Index Name]
N'-{5-[4-(3-Chlorophenyl)-1-piperazinyl]-3-methyl-5-oxopentanoyl}nicotinohydrazide [ACD/IUPAC Name]
N'-{5-[4-(3-Chlorophényl)-1-pipérazinyl]-3-méthyl-5-oxopentanoyl}nicotinohydrazide [French] [ACD/IUPAC Name]
N'-{5-[4-(3-Chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoyl}nicotinohydrazide
N'-{5-[4-(3-Chlorphenyl)-1-piperazinyl]-3-methyl-5-oxopentanoyl}nicotinohydrazid [German] [ACD/IUPAC Name]
5-[4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]-3-METHYL-5-OXO-N`-(PYRIDINE-3-CARBONYL)PENTANEHYDRAZIDE
756115-92-1 [RN]
N'-[5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoyl]pyridine-3-carbohydrazide
N'-{5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoyl}pyridine-3-carbohydrazide
Nicotinic acid N'-{5-[4-(3-chloro-phenyl)-piperazin-1-yl]-3-methyl-5-oxo-pentanoyl}-hydrazide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 745.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.6±3.0 kJ/mol
    Flash Point: 404.4±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 117.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.86
    ACD/KOC (pH 5.5): 137.94
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.78
    ACD/KOC (pH 7.4): 136.40
    Polar Surface Area: 95 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 346.3±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-016  (Modified Grain method)
    Subcooled liquid VP: 4.29E-013 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):  73.91
       log Kow used: 1.57 (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 :   5.37E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -20.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2041
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4883  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7739
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0048
 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):  5.72E-011 Pa (4.29E-013 mm Hg)
  Log Koa (Koawin est  ): 22.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E+004 
       Octanol/air (Koa) model:  4.15E+009 
   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 = 169.6777 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 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    :  2.882E+004
      Log Koc:  4.460 

 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 = 0.511 (BCF = 3.241)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.297E+019  hours   (9.572E+017 days)
    Half-Life from Model Lake : 2.506E+020  hours   (1.044E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.58e-009       1.51         1000       
   Water     35.5            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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