ChemSpider 2D Image | 2-(2-Chlorobenzyl)-6-[(E)-2-phenylvinyl]-4,5-dihydro-3(2H)-pyridazinone | C19H17ClN2O

2-(2-Chlorobenzyl)-6-[(E)-2-phenylvinyl]-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC19H17ClN2O
  • Average mass324.804 Da
  • Monoisotopic mass324.102936 Da
  • ChemSpider ID1213855
  • Double-bond stereo - Double-bond stereo


More details:






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

2-(2-Chlorbenzyl)-6-[(E)-2-phenylvinyl]-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
2-(2-Chlorobenzyl)-6-[(E)-2-phenylvinyl]-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
2-(2-Chlorobenzyl)-6-[(E)-2-phénylvinyl]-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
3(2H)-Pyridazinone, 2-[(2-chlorophenyl)methyl]-4,5-dihydro-6-[(E)-2-phenylethenyl]- [ACD/Index Name]
1164564-01-5 [RN]
2-(2-chlorobenzyl)-6-styryl-4,5-dihydro-3(2H)-pyridazinone
2-[(2-chlorophenyl)methyl]-6-[(E)-2-phenylethenyl]-2,3,4,5-tetrahydropyridazin-3-one
MFCD00793323 [MDL number]

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

MLS000540309 [DBID]
SMR000125567 [DBID]
ZINC01383002 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 482.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.5±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 94.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 948.89
    ACD/KOC (pH 5.5): 4705.90
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 949.26
    ACD/KOC (pH 7.4): 4707.72
    Polar Surface Area: 33 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 275.0±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) =  5.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  473.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
        Subcooled liquid VP: 1.26E-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):  0.2839
           log Kow used: 5.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.23582 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.35E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.665E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.26  (KowWin est)
      Log Kaw used:  -8.258  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.518
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5386
       Biowin2 (Non-Linear Model)     :   0.1394
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2968  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1779
       Biowin6 (MITI Non-Linear Model):   0.0037
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6013
     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):  1.68E-005 Pa (1.26E-007 mm Hg)
      Log Koa (Koawin est  ): 13.518
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.179 
           Octanol/air (Koa) model:  8.09 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.866 
           Mackay model           :  0.935 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  84.0757 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  91.6757 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.527 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.400 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.509E+005
          Log Koc:  5.654 
    
     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 = 3.348 (BCF = 2229)
           log Kow used: 5.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.816E+006  hours   (3.257E+005 days)
        Half-Life from Model Lake : 8.527E+007  hours   (3.553E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.40  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.67  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       0.00692         2.73         1000       
       Water     7               900          1000       
       Soil      65.2            1.8e+003     1000       
       Sediment  27.8            8.1e+003     0          
         Persistence Time: 2.37e+003 hr
    
    
    
    
                        

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