ChemSpider 2D Image | MFCD01181985 | C13H13N5O4

MFCD01181985

  • Molecular FormulaC13H13N5O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260533
  • 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)-(4-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
2-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(E)-(4-methoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(E)-(4-methoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(3,5-Dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)-N'-[(E)-(4-méthoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(3,5-DIOXO-2,3,4,5-TETRAHYDRO-1,2,4-TRIAZIN-6-YL)-N'-[(E)-(4-METHOXYPHENYL)METHYLIDENE]ACETOHYDRAZIDE
MFCD01181985
(3,5-Dihydroxy-[1,2,4]triazin-6-yl)-acetic acid (4-methoxy-benzylidene)-hydrazide
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
301679-13-0 [RN]
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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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-015  (Modified Grain method)
    Subcooled liquid VP: 1.69E-012 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):  560.1
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -15.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7351
   Biowin2 (Non-Linear Model)     :   0.7212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0781
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6119
 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):  2.25E-010 Pa (1.69E-012 mm Hg)
  Log Koa (Koawin est  ): 15.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+004 
       Octanol/air (Koa) model:  1.25E+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 =  38.8789 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.301 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    :  1151
      Log Koc:  3.061 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.072E+014  hours   (8.635E+012 days)
    Half-Life from Model Lake : 2.261E+015  hours   (9.42E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.59e-005       6.6          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr




                    

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