ChemSpider 2D Image | beta-alanine, N-(3,5-dihydroxy-1,2,4-triazin-6-yl)- | C6H8N4O4

β-alanine, N-(3,5-dihydroxy-1,2,4-triazin-6-yl)-

  • Molecular FormulaC6H8N4O4
  • Average mass200.152 Da
  • Monoisotopic mass200.054550 Da
  • ChemSpider ID1042451

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

3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanoic acid
96360-24-6 [RN]
N-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-β-alanin [German] [ACD/IUPAC Name]
N-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-β-alanine [ACD/IUPAC Name]
N-(3,5-Dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-(2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazin-6-yl)- [ACD/Index Name]
β-alanine, N-(3,5-dihydroxy-1,2,4-triazin-6-yl)-
3-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)propanoic acid
3-(3,5-Dihydroxy-[1,2,4]triazin-6-ylamino)-propionic acid
3-(3,5-Dioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-ylamino)-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00557342 [DBID]
SDCCGMLS-0065763.P001 [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: 1.728
    Molar Refractivity: 43.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -2.44
    ACD/LogD (pH 5.5): -2.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 120 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 88.1±7.0 dyne/cm
    Molar Volume: 108.7±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) =  -1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-011  (Modified Grain method)
    Subcooled liquid VP: 3.74E-009 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):  8.399e+004
       log Kow used: -1.87 (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-acid
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.651E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.87  (KowWin est)
  Log Kaw used:  -15.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.6920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1215  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3967
   Biowin6 (MITI Non-Linear Model):   0.2211
 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):  4.99E-007 Pa (3.74E-009 mm Hg)
  Log Koa (Koawin est  ): 13.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02 
       Octanol/air (Koa) model:  19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0656 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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: -1.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+014  hours   (8.102E+012 days)
    Half-Life from Model Lake : 2.121E+015  hours   (8.838E+013 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       3.61e-008       3.33         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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