ChemSpider 2D Image | Methyl N-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)valinate | C9H14N4O4

Methyl N-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)valinate

  • Molecular FormulaC9H14N4O4
  • Average mass242.232 Da
  • Monoisotopic mass242.101501 Da
  • ChemSpider ID2989493

More details:






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

Methyl N-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)valinate [ACD/IUPAC Name]
Methyl-N-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)valinat [German] [ACD/IUPAC Name]
N-(3,5-Dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)valinate de méthyle [French] [ACD/IUPAC Name]
Valine, N-(2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazin-6-yl)-, methyl ester [ACD/Index Name]
1008201-60-2 [RN]
AC1MX5UB
AKOS002347669
AKOS016375820
MCULE-2313074180
methyl 2-((3,5-dihydroxy-1,2,4-triazin-6-yl)amino)-3-methylbutanoate
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    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: 1.615
    Molar Refractivity: 57.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.92
    ACD/LogD (pH 5.5): -0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.22
    ACD/LogD (pH 7.4): -1.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.59
    Polar Surface Area: 109 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 163.6±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) =  -0.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  510.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
        Subcooled liquid VP: 1.52E-008 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):  5533
           log Kow used: -0.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  93561 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.80E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.777E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.74  (KowWin est)
      Log Kaw used:  -11.707  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.967
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8064
       Biowin2 (Non-Linear Model)     :   0.9746
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8041  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7272  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2351
       Biowin6 (MITI Non-Linear Model):   0.1032
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4375
     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):  2.03E-006 Pa (1.52E-008 mm Hg)
      Log Koa (Koawin est  ): 10.967
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.48 
           Octanol/air (Koa) model:  0.0228 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.982 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  0.645 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  74.8178 E-12 cm3/molecule-sec
          Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.716 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  36.37
          Log Koc:  1.561 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
      Kb Half-Life at pH 8:     638.399  years  
      Kb Half-Life at pH 7:    6383.988  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.898E+010  hours   (7.91E+008 days)
        Half-Life from Model Lake : 2.071E+011  hours   (8.629E+009 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       9.54e-005       3.43         1000       
       Water     38.9            360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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