ChemSpider 2D Image | MFCD01948852 | C12H9ClN4O2

MFCD01948852

  • Molecular FormulaC12H9ClN4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272473
  • Double-bond stereo - Double-bond stereo


More details:






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

373615-94-2 [RN]
3-Pyridazinecarboxylic acid, 1,6-dihydro-6-oxo-, 2-[(1E)-(2-chlorophenyl)methylene]hydrazide [ACD/Index Name]
MFCD01948852
N'-[(E)-(2-Chlorophenyl)methylene]-6-oxo-1,6-dihydro-3-pyridazinecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Chlorophényl)méthylène]-6-oxo-1,6-dihydro-3-pyridazinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2-Chlorophenyl)methylene]-6-oxo-1,6-dihydropyridazine-3-carbohydrazide
N'-[(E)-(2-Chlorphenyl)methylen]-6-oxo-1,6-dihydro-3-pyridazincarbohydrazid [German] [ACD/IUPAC Name]
(E)-N'-(2-chlorobenzylidene)-6-oxo-1,6-dihydropyridazine-3-carbohydrazide
28058-13-1 [RN]
6-OXO-1,6-DIHYDRO-PYRIDAZINE-3-CARBOXYLIC ACID (2-CHLORO-BENZYLIDENE)-HYDRAZIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-009 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):  4253
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.708E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -9.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4334
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0693
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0619
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 10.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  0.00476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8706 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.961 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7483
      Log Koc:  3.874 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+008  hours   (6.431E+006 days)
    Half-Life from Model Lake : 1.684E+009  hours   (7.015E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0853          9.33         1000       
   Water     44.2            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 936 hr




                    

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