ChemSpider 2D Image | 5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid | C8H8N4O2

5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid

  • Molecular FormulaC8H8N4O2
  • Average mass192.175 Da
  • Monoisotopic mass192.064728 Da
  • ChemSpider ID963169

More details:






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

1,2,4-Triazolo[4,3-a]pyrimidine-3-carboxylic acid, 5,7-dimethyl- [ACD/Index Name]
5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-carbonsäure [German] [ACD/IUPAC Name]
5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid [ACD/IUPAC Name]
5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid
842972-32-1 [RN]
Acide 5,7-diméthyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylique [French] [ACD/IUPAC Name]
5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
5,7-DIMETHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIMIDINE-3-CARBOXYLICACID
95%
methyl 4-methyl-4-nitro-pentanoate

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

MFCD05668696 [DBID]
BAS 10152142 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.731
    Molar Refractivity: 48.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.02
    ACD/LogD (pH 5.5): -2.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 62.5±7.0 dyne/cm
    Molar Volume: 122.1±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) =  0.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  363.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  148.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.59E-006  (Modified Grain method)
        Subcooled liquid VP: 6.47E-005 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):  8327
           log Kow used: 0.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6917e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.33E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.090E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.89  (KowWin est)
      Log Kaw used:  -11.419  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.309
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9423
       Biowin2 (Non-Linear Model)     :   0.9793
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7127  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4412  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6085
       Biowin6 (MITI Non-Linear Model):   0.5392
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2627
     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):  0.00863 Pa (6.47E-005 mm Hg)
      Log Koa (Koawin est  ): 12.309
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000348 
           Octanol/air (Koa) model:  0.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0124 
           Mackay model           :  0.0271 
           Octanol/air (Koa) model:  0.976 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.8091 E-12 cm3/molecule-sec
          Half-Life =     5.912 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    70.947 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  25.85
          Log Koc:  1.412 
    
     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: 0.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.699E+009  hours   (3.625E+008 days)
        Half-Life from Model Lake :  9.49E+010  hours   (3.954E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       1.24e-006       142          1000       
       Water     41.8            900          1000       
       Soil      58.1            1.8e+003     1000       
       Sediment  0.0864          8.1e+003     0          
         Persistence Time: 1.04e+003 hr
    
    
    
    
                        

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