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, version: 14.00

    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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