ChemSpider 2D Image | N-(4-Butylphenyl)-2-[3-(4-fluorophenyl)-6-oxo-1(6H)-pyridazinyl]acetamide | C22H22FN3O2

N-(4-Butylphenyl)-2-[3-(4-fluorophenyl)-6-oxo-1(6H)-pyridazinyl]acetamide

  • Molecular FormulaC22H22FN3O2
  • Average mass379.427 Da
  • Monoisotopic mass379.169617 Da
  • ChemSpider ID5978398

More details:

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

1(6H)-Pyridazineacetamide, N-(4-butylphenyl)-3-(4-fluorophenyl)-6-oxo- [ACD/Index Name]
N-(4-Butylphenyl)-2-[3-(4-fluorophenyl)-6-oxo-1(6H)-pyridazinyl]acetamide [ACD/IUPAC Name]
N-(4-Butylphényl)-2-[3-(4-fluorophényl)-6-oxo-1(6H)-pyridazinyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Butylphenyl)-2-[3-(4-fluorphenyl)-6-oxo-1(6H)-pyridazinyl]acetamid [German] [ACD/IUPAC Name]
922925-67-5 [RN]
N-(4-butylphenyl)-2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)acetamide
N-(4-Butyl-phenyl)-2-[3-(4-fluoro-phenyl)-6-oxo-6H-pyridazin-1-yl]-acetamide
N-(4-butylphenyl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl]acetamide
N-(4-butylphenyl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide

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

ZINC05399510 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.593
    Molar Refractivity: 107.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.03
    ACD/KOC (pH 5.5): 1032.84
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.04
    ACD/KOC (pH 7.4): 1032.85
    Polar Surface Area: 62 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 317.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.7011
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.626E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1302
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1230  (months      )
   Biowin4 (Primary Survey Model) :   3.7197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1016
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0834
 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):  3E-008 Pa (2.25E-010 mm Hg)
  Log Koa (Koawin est  ): 13.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0874 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.512 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    :  2.006E+005
      Log Koc:  5.302 

 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 = 2.697 (BCF = 497.2)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.832E+007  hours   (4.097E+006 days)
    Half-Life from Model Lake : 1.073E+009  hours   (4.469E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0728          4.87         1000       
   Water     10.5            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  8.37            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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