ChemSpider 2D Image | [1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid | C6H4N4O2

[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid

  • Molecular FormulaC6H4N4O2
  • Average mass164.122 Da
  • Monoisotopic mass164.033432 Da
  • ChemSpider ID1061187

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-2-carbonsäure [German] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
202065-25-6 [RN]
Acide [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylique [French] [ACD/IUPAC Name]
(1,2,4)triazolo(1,5-a)pyrimidine-2-carboxylic acid
[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylicacid
[1,2,4-Triazolo[1,5-a]pyrimidine-2-carboxylic acid
2-(tetrahydro-2H-pyran-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-(Tetrahydropyran-4-yloxy)-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine
489417-88-1 [RN]
8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00182069 [DBID]
BAS 10157193 [DBID]
CCRIS 4693 [DBID]
EU-0086819 [DBID]
ZERO/005020 [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: 1.822
    Molar Refractivity: 39.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.94
    ACD/LogD (pH 5.5): -3.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 88.9±7.0 dyne/cm
    Molar Volume: 91.6±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000232 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):  9.795e+004
       log Kow used: -0.20 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -11.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8463
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9243  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6255
   Biowin6 (MITI Non-Linear Model):   0.6440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0309 Pa (0.000232 mm Hg)
  Log Koa (Koawin est  ): 11.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-005 
       Octanol/air (Koa) model:  0.0494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00349 
       Mackay model           :  0.0077 
       Octanol/air (Koa) model:  0.798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8903 E-12 cm3/molecule-sec
      Half-Life =    12.014 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00559 (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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.792E+009  hours   (4.08E+008 days)
    Half-Life from Model Lake : 1.068E+011  hours   (4.451E+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       1.81e-006       288          1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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