ChemSpider 2D Image | N-(2-Fluorobenzyl)-2-[6-oxo-3-(4-phenyl-1-piperazinyl)-1(6H)-pyridazinyl]acetamide | C23H24FN5O2

N-(2-Fluorobenzyl)-2-[6-oxo-3-(4-phenyl-1-piperazinyl)-1(6H)-pyridazinyl]acetamide

  • Molecular FormulaC23H24FN5O2
  • Average mass421.467 Da
  • Monoisotopic mass421.191406 Da
  • ChemSpider ID13153373

More details:

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

1(6H)-Pyridazineacetamide, N-[(2-fluorophenyl)methyl]-6-oxo-3-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
N-(2-Fluorbenzyl)-2-[6-oxo-3-(4-phenyl-1-piperazinyl)-1(6H)-pyridazinyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Fluorobenzyl)-2-[6-oxo-3-(4-phenyl-1-piperazinyl)-1(6H)-pyridazinyl]acetamide [ACD/IUPAC Name]
N-(2-Fluorobenzyl)-2-[6-oxo-3-(4-phényl-1-pipérazinyl)-1(6H)-pyridazinyl]acétamide [French] [ACD/IUPAC Name]
959544-82-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(2-Fluoro-benzyl)-2-[6-oxo-3-(4-phenyl-piperazin-1-yl)-6H-pyridazin-1-yl]-acetamide
N-(2-fluorobenzyl)-2-[6-oxo-3-(4-phenylpiperazin-1-yl)pyridazin-1(6H)-yl]acetamide
N-[(2-fluorophenyl)methyl]-2-[6-oxo-3-(4-phenylpiperazin-1-yl)pyridazin-1-yl]acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 117.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.25
    ACD/KOC (pH 5.5): 72.74
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.69
    ACD/KOC (pH 7.4): 104.99
    Polar Surface Area: 68 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 327.8±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-014  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  28.75
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11220 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.726E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -15.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1301
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5738  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3236
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0558
 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):  1.75E-009 Pa (1.31E-011 mm Hg)
  Log Koa (Koawin est  ): 17.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+003 
       Octanol/air (Koa) model:  1.65E+005 
   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 = 296.7480 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.952 Min
   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    :  2.41E+005
      Log Koc:  5.382 

 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 = 1.007 (BCF = 10.17)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.987E+014  hours   (8.278E+012 days)
    Half-Life from Model Lake : 2.167E+015  hours   (9.031E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.93e-006       0.86         1000       
   Water     17.8            4.32e+003    1000       
   Soil      82.2            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 3.68e+003 hr

    Click to predict properties on the Chemicalize site


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