ChemSpider 2D Image | 1,2,4-triazine-6-propanoic acid, 3,5-dihydroxy- | C6H7N3O4

1,2,4-triazine-6-propanoic acid, 3,5-dihydroxy-

  • Molecular FormulaC6H7N3O4
  • Average mass185.137 Da
  • Monoisotopic mass185.043655 Da
  • ChemSpider ID1042329

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- [ACD/Index Name]
1,2,4-triazine-6-propanoic acid, 3,5-dihydroxy-
1,2,4-triazine-6-propanoic acid, 4,5-dihydro-3-hydroxy-5-oxo-
28280-67-3 [RN]
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid [ACD/IUPAC Name]
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(3,5-dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)propanoïque [French] [ACD/IUPAC Name]
3-(3,5-Dihydroxy-[1,2,4]triazin-6-yl)-propionic acid
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)propanoic acid
3-(3,5-Dioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-yl)-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00100697 [DBID]
BAS 03107216 [DBID]
EU-0002025 [DBID]
Maybridge4_002957 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.701
    Molar Refractivity: 40.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.50
    ACD/LogD (pH 5.5): -1.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 82.5±7.0 dyne/cm
    Molar Volume: 103.9±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  5271
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.315E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -11.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.7355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1546  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4413
   Biowin6 (MITI Non-Linear Model):   0.3046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 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):  1.79E-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 11.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8620 E-12 cm3/molecule-sec
      Half-Life =     1.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.174E+010  hours   (1.322E+009 days)
    Half-Life from Model Lake : 3.462E+011  hours   (1.443E+010 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       5.71e-005       32.6         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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