ChemSpider 2D Image | 3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylene]propanehydrazide | C15H17N5O5

3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylene]propanehydrazide

  • Molecular FormulaC15H17N5O5
  • Average mass347.326 Da
  • Monoisotopic mass347.122955 Da
  • ChemSpider ID18463706
  • Double-bond stereo - Double-bond stereo


More details:






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

1,2,4-Triazine-6-propanoic acid, 2,3,4,5-tetrahydro-3,5-dioxo-, 2-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylene]propanehydrazide [ACD/IUPAC Name]
3-(3,5-Dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)-N'-[(E)-(3-éthoxy-4-hydroxyphényl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
(E)-3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-(3-ethoxy-4-hydroxybenzylidene)propanehydrazide
461708-90-7 [RN]
c15h17n5o5
N-[(1E)-2-(3-ethoxy-4-hydroxyphenyl)-1-azavinyl]-3-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))propanamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 86.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 88.49
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.34
ACD/KOC (pH 7.4): 56.07
Polar Surface Area: 141 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 235.3±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-018  (Modified Grain method)
    Subcooled liquid VP: 1.99E-015 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):  189
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1251.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.612E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -19.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8299
   Biowin2 (Non-Linear Model)     :   0.7744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1018
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8400
 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):  2.65E-013 Pa (1.99E-015 mm Hg)
  Log Koa (Koawin est  ): 19.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+007 
       Octanol/air (Koa) model:  1.21E+007 
   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 =  65.9432 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6474
      Log Koc:  3.811 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+018  hours   (5.035E+016 days)
    Half-Life from Model Lake : 1.318E+019  hours   (5.493E+017 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       1.39e-005       3.89         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr




                    

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