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Search term: AVLHVBIGPHXKLW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-[4-(4-Chlorobenzoyl)-1-piperazinyl]-6-phenyl-3(2H)-pyridazinone | C21H19ClN4O2

5-[4-(4-Chlorobenzoyl)-1-piperazinyl]-6-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC21H19ClN4O2
  • Average mass394.854 Da
  • Monoisotopic mass394.119659 Da
  • ChemSpider ID2931783

More details:

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

3(2H)-Pyridazinone, 5-[4-(4-chlorobenzoyl)-1-piperazinyl]-6-phenyl- [ACD/Index Name]
5-[4-(4-Chlorbenzoyl)-1-piperazinyl]-6-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
5-[4-(4-Chlorobenzoyl)-1-piperazinyl]-6-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
5-[4-(4-Chlorobenzoyl)-1-pipérazinyl]-6-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
477863-44-8 [RN]
5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one
5-[4-(4-chlorobenzoyl)piperazino]-6-phenyl-3(2H)-pyridazinone
MFCD02571117 [MDL number]

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

Bionet1_004556 [DBID]
MLS000331340 [DBID]
SMR000168813 [DBID]
ZINC04002622 [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: 1.675
    Molar Refractivity: 109.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.15
    ACD/KOC (pH 5.5): 304.75
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 22.18
    ACD/KOC (pH 7.4): 319.71
    Polar Surface Area: 65 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 291.3±7.0 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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-014  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  79.64
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  434.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.003E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -14.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5101
   Biowin2 (Non-Linear Model)     :   0.0874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8330  (months      )
   Biowin4 (Primary Survey Model) :   3.0350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2556
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4032
 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):  1.09E-009 Pa (8.19E-012 mm Hg)
  Log Koa (Koawin est  ): 16.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+003 
       Octanol/air (Koa) model:  6.81E+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 = 141.0835 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.699E+005
      Log Koc:  5.230 

 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 = 0.758 (BCF = 5.724)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+013  hours   (7.087E+011 days)
    Half-Life from Model Lake : 1.856E+014  hours   (7.731E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.000111        1.8          1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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