ChemSpider 2D Image | 4-Chloro-5-[(2Z)-2-(2,4-dimethoxybenzylidene)hydrazino]-3(2H)-pyridazinone | C13H13ClN4O3

4-Chloro-5-[(2Z)-2-(2,4-dimethoxybenzylidene)hydrazino]-3(2H)-pyridazinone

  • Molecular FormulaC13H13ClN4O3
  • Average mass308.720 Da
  • Monoisotopic mass308.067627 Da
  • ChemSpider ID4755628
  • Double-bond stereo - Double-bond stereo


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

4-Chlor-5-[(2Z)-2-(2,4-dimethoxybenzyliden)hydrazino]-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-Chloro-5-[(2Z)-2-(2,4-dimethoxybenzylidene)hydrazino]-3(2H)-pyridazinone [ACD/IUPAC Name]
4-Chloro-5-[(2Z)-2-(2,4-diméthoxybenzylidène)hydrazino]-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-Chloro-5-[(2Z)-2-(2,4-dimethoxybenzylidene)hydrazino]pyridazin-3(2H)-one
Benzaldehyde, 2,4-dimethoxy-, 1-[2-(5-chloro-1,6-dihydro-6-oxo-4-pyridazinyl)hydrazone] [ACD/Index Name]
2,4-dimethoxybenzaldehyde (5-chloro-6-oxo-1,6-dihydro-4-pyridazinyl)hydrazone
329227-28-3 [RN]
4-chloro-5-[(2E)-2-(2,4-dimethoxybenzylidene)hydrazinyl]pyridazin-3-ol
5-{[(1Z)-2-(2,4-dimethoxyphenyl)-1-azavinyl]amino}-4-chloro-2-hydropyridazin-3-one
5-chloro-4-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40714847 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.616
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.87
    ACD/KOC (pH 5.5): 123.49
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.83
    ACD/KOC (pH 7.4): 122.62
    Polar Surface Area: 84 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 221.6±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) =  0.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  513.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
        Subcooled liquid VP: 1.24E-008 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):  3231
           log Kow used: 0.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  33158 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.60E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.333E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.62  (KowWin est)
      Log Kaw used:  -13.406  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.026
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7530
       Biowin2 (Non-Linear Model)     :   0.7805
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2275  (months      )
       Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2134
       Biowin6 (MITI Non-Linear Model):   0.0209
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8046
     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):  1.65E-006 Pa (1.24E-008 mm Hg)
      Log Koa (Koawin est  ): 14.026
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.81 
           Octanol/air (Koa) model:  26.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.985 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 278.8902 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.613 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
          Half-Life =     7.045 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6302
          Log Koc:  3.799 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.072E+012  hours   (4.465E+010 days)
        Half-Life from Model Lake : 1.169E+013  hours   (4.871E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       1.11e-006       0.915        1000       
       Water     46.6            1.44e+003    1000       
       Soil      53.3            2.88e+003    1000       
       Sediment  0.0944          1.3e+004     0          
         Persistence Time: 1.22e+003 hr
    
    
    
    
                        

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