ChemSpider 2D Image | 2-(2-Chloro-6-fluorobenzyl)-6-phenyl-3(2H)-pyridazinone | C17H12ClFN2O

2-(2-Chloro-6-fluorobenzyl)-6-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC17H12ClFN2O
  • Average mass314.741 Da
  • Monoisotopic mass314.062225 Da
  • ChemSpider ID5973942

More details:

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

2-(2-Chlor-6-fluorbenzyl)-6-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
2-(2-Chloro-6-fluorobenzyl)-6-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
2-(2-Chloro-6-fluorobenzyl)-6-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
3(2H)-Pyridazinone, 2-[(2-chloro-6-fluorophenyl)methyl]-6-phenyl- [ACD/Index Name]
2-(2-Chloro-6-fluoro-benzyl)-6-phenyl-2H-pyridazin-3-one
2-(2-chloro-6-fluorobenzyl)-6-phenylpyridazin-3(2H)-one
2-[(2-chloro-6-fluorophenyl)methyl]-6-phenyl-2,3-dihydropyridazin-3-one
2-[(2-chloro-6-fluorophenyl)methyl]-6-phenylpyridazin-3-one
891396-38-6 [RN]
D262-1066

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

NCGC00117558-01 [DBID]
ZINC05388302 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 445.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.2±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 85.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 425.97
    ACD/KOC (pH 5.5): 2652.85
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 425.97
    ACD/KOC (pH 7.4): 2652.85
    Polar Surface Area: 33 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 245.7±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 6.23E-007 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):  1.515
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.417E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2666
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9121  (months      )
   Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1783
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2658
 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):  8.31E-005 Pa (6.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  1.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4984 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.517 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): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.237E+005
      Log Koc:  5.350 

 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 = 2.746 (BCF = 557.5)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+007  hours   (4.243E+005 days)
    Half-Life from Model Lake : 1.111E+008  hours   (4.629E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00125         6.73         1000       
   Water     7.75            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.31            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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