ChemSpider 2D Image | 7-(4-Methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid | C13H10N4O2

7-(4-Methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

  • Molecular FormulaC13H10N4O2
  • Average mass254.244 Da
  • Monoisotopic mass254.080383 Da
  • ChemSpider ID21266666

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 7-(4-methylphenyl)- [ACD/Index Name]
1018125-61-5 [RN]
7-(4-Methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-carbonsäure [German] [ACD/IUPAC Name]
7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
7-(4-Methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid [ACD/IUPAC Name]
Acide 7-(4-méthylphényl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylique [French] [ACD/IUPAC Name]
7-(4-methylphenyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-carboxylic acid
7-(p-Tolyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
AGN-PC-04Y68I
AKOS005168292
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.724
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 175.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-009  (Modified Grain method)
    Subcooled liquid VP: 5.02E-007 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):  355.7
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4503.9 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 :   6.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.029E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -12.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8580
   Biowin2 (Non-Linear Model)     :   0.9167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4235
   Biowin6 (MITI Non-Linear Model):   0.2073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1573
 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):  6.69E-005 Pa (5.02E-007 mm Hg)
  Log Koa (Koawin est  ): 14.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1625 E-12 cm3/molecule-sec
      Half-Life =     2.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.6
      Log Koc:  2.771 

 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: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.438E+011  hours   (5.994E+009 days)
    Half-Life from Model Lake : 1.569E+012  hours   (6.538E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       1.94e-007       49.7         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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