ChemSpider 2D Image | N'-[(E)-(2,5-Dichlorophenyl)methylene]-2-(3,5-dihydroxy-1,2,4-triazin-6-yl)acetohydrazide | C12H9Cl2N5O3

N'-[(E)-(2,5-Dichlorophenyl)methylene]-2-(3,5-dihydroxy-1,2,4-triazin-6-yl)acetohydrazide

  • Molecular FormulaC12H9Cl2N5O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259733

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazine-6-acetic acid, 2,3,4,5-tetrahydro-3,5-dioxo-, 2-[(1E)-(2,5-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
1,2,4-triazine-6-acetic acid, 3,5-dihydroxy-, 2-[(1E)-(2,5-dichlorophenyl)methylene]hydrazide
N'-[(E)-(2,5-Dichlorophenyl)methylene]-2-(3,5-dihydroxy-1,2,4-triazin-6-yl)acetohydrazide
N'-[(E)-(2,5-Dichlorophenyl)methylene]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,5-Dichlorophényl)méthylène]-2-(3,5-dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2,5-Dichlorphenyl)methylen]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazid [German] [ACD/IUPAC Name]
307508-10-7 [RN]
N-[(1E)-2-(2,5-dichlorophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6- yl))acetamide
N-[(1E)-2-(2,5-dichlorophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))acetamide
N'-[(E)-(2,5-dichlorophenyl)methylidene]-2-(3,5-dihydroxy-1,2,4-triazin-6-yl)acetohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-016  (Modified Grain method)
    Subcooled liquid VP: 7.28E-013 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):  625.2
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.192E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -14.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2198
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0299  (months      )
   Biowin4 (Primary Survey Model) :   3.0234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2291
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1957
 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):  9.71E-011 Pa (7.28E-013 mm Hg)
  Log Koa (Koawin est  ): 15.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+004 
       Octanol/air (Koa) model:  2.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1221 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4331
      Log Koc:  3.637 

 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 = 0.241 (BCF = 1.741)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.37E+013  hours   (9.874E+011 days)
    Half-Life from Model Lake : 2.585E+014  hours   (1.077E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00123         19.6         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.8            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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