ChemSpider 2D Image | Methyl (2-amino-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate | C9H11N5O3

Methyl (2-amino-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

  • Molecular FormulaC9H11N5O3
  • Average mass237.215 Da
  • Monoisotopic mass237.086182 Da
  • ChemSpider ID1433964

More details:

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

(2-Amino-5-méthyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acétate de méthyle [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-a]pyrimidine-6-acetic acid, 2-amino-1,7-dihydro-5-methyl-7-oxo-, methyl ester [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-6-acetic acid, 2-amino-4,7-dihydro-5-methyl-7-oxo-, methyl ester
Methyl (2-amino-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate [ACD/IUPAC Name]
Methyl-(2-amino-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetat [German] [ACD/IUPAC Name]
(2-Amino-5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-acetic acid methyl ester
876716-69-7 [RN]
methyl (2-amino-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
methyl 2-(2-amino-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
methyl 2-(2-amino-5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09867664 [DBID]
ZINC02212461 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 375.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.8±28.4 °C
    Index of Refraction: 1.733
    Molar Refractivity: 56.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.04
    ACD/LogD (pH 5.5): -1.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.51
    Polar Surface Area: 109 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 69.2±7.0 dyne/cm
    Molar Volume: 141.6±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) =  -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-010  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  6.084e+004
       log Kow used: -1.93 (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:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.807E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.93  (KowWin est)
  Log Kaw used:  -17.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8088
   Biowin2 (Non-Linear Model)     :   0.9763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8152  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8748
 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):  8.2E-006 Pa (6.15E-008 mm Hg)
  Log Koa (Koawin est  ): 15.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7431 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.6
      Log Koc:  2.397 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.520  days   
  Kb Half-Life at pH 7:       1.055  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.261E+016  hours   (5.255E+014 days)
    Half-Life from Model Lake : 1.376E+017  hours   (5.733E+015 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       3.47e-011       1.4          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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