ChemSpider 2D Image | 3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(3-methoxy-5-nitro-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]propanehydrazide | C14H14N6O7

3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(3-methoxy-5-nitro-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]propanehydrazide

  • Molecular FormulaC14H14N6O7
  • Average mass378.297 Da
  • Monoisotopic mass378.092407 Da
  • ChemSpider ID5250743

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-[(3-methoxy-5-nitro-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]hydrazide [ACD/Index Name]
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(3-methoxy-5-nitro-4-oxo-2,5-cyclohexadien-1-yliden)methyl]propanhydrazid [German] [ACD/IUPAC Name]
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(3-methoxy-5-nitro-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]propanehydrazide [ACD/IUPAC Name]
3-(3,5-Dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)-N'-[(3-méthoxy-5-nitro-4-oxo-2,5-cyclohexadién-1-ylidène)méthyl]propanehydrazide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 87.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.67
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 184 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 76.4±7.0 dyne/cm
Molar Volume: 224.6±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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-019  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  661.5
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.051E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -22.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2269
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5493
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0612
 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):  4.21E-013 Pa (3.16E-015 mm Hg)
  Log Koa (Koawin est  ): 21.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E+006 
       Octanol/air (Koa) model:  5.58E+008 
   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 = 142.9810 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.067500 E-17 cm3/molecule-sec
      Half-Life =     0.282 Days (at 7E11 mol/cm3)
      Half-Life =      6.762 Hrs
   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    :  41.99
      Log Koc:  1.623 

 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: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+021  hours   (4.948E+019 days)
    Half-Life from Model Lake : 1.295E+022  hours   (5.397E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.09e-008       1.42         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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