ChemSpider 2D Image | 2-Phenyl-3(2H)-pyridazinone | C10H8N2O

2-Phenyl-3(2H)-pyridazinone

  • Molecular FormulaC10H8N2O
  • Average mass172.183 Da
  • Monoisotopic mass172.063660 Da
  • ChemSpider ID133884

More details:

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

14135-63-8 [RN]
2-Phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
2-Phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
2-Phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
2-Phenylpyridazin-3(2H)-one
3(2H)-Pyridazinone, 2-phenyl- [ACD/Index Name]
2-phenyl-2,3-dihydropyridazin-3-one
2-phenyl-2H-pyridazin-3-one
2-phenyl-2-hydropyridazin-3-one
2-phenyl-3(2h)pyridazinone
More...

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

AC-907/25005012 [DBID]
ZINC00331242 [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: 295.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 132.8±22.6 °C
    Index of Refraction: 1.605
    Molar Refractivity: 51.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.34
    ACD/KOC (pH 5.5): 82.47
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.34
    ACD/KOC (pH 7.4): 82.47
    Polar Surface Area: 33 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 149.3±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000304 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):  2207
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1097.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.414E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.9139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2658
   Biowin6 (MITI Non-Linear Model):   0.1282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4695
 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):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 7.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  6.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.000543 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6365 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.007 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.7
      Log Koc:  2.426 

 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 = 0.594 (BCF = 3.923)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+004  hours   (756.8 days)
    Half-Life from Model Lake : 1.983E+005  hours   (8261 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.412           7.08         1000       
   Water     31.4            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 495 hr

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