ChemSpider 2D Image | 6-(4-Methylphenyl)-2-phenyl-3(2H)-pyridazinone | C17H14N2O

6-(4-Methylphenyl)-2-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC17H14N2O
  • Average mass262.306 Da
  • Monoisotopic mass262.110626 Da
  • ChemSpider ID5612298

More details:

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

3(2H)-Pyridazinone, 6-(4-methylphenyl)-2-phenyl- [ACD/Index Name]
6-(4-Methylphenyl)-2-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-(4-Methylphenyl)-2-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
6-(4-Méthylphényl)-2-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-(4-methylphenyl)-2-phenylpyridazin-3(2H)-one
6-(4-methylphenyl)-2-phenyl-2,3-dihydropyridazin-3-one
6-(4-methylphenyl)-2-phenyl-2-hydropyridazin-3-one
6-(4-methylphenyl)-2-phenylpyridazin-3-one
75616-33-0 [RN]
MFCD00428660

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

ZINC04553288 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 407.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.2±26.8 °C
    Index of Refraction: 1.612
    Molar Refractivity: 80.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.70
    ACD/KOC (pH 5.5): 1101.12
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.70
    ACD/KOC (pH 7.4): 1101.12
    Polar Surface Area: 33 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 232.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-006 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):  2.371
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.143E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -6.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.8402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0596
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3234
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9391 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.287 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): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.632E+004
      Log Koc:  4.213 

 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 = 2.844 (BCF = 697.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.515E+005  hours   (1.048E+004 days)
    Half-Life from Model Lake : 2.744E+006  hours   (1.143E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0361          8.13         1000       
   Water     10.3            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  9.74            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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