ChemSpider 2D Image | ethyl 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}acetate | C10H11N5O3

ethyl 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}acetate

  • Molecular FormulaC10H11N5O3
  • Average mass249.226 Da
  • Monoisotopic mass249.086182 Da
  • ChemSpider ID3505493

More details:

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

438212-79-4 [RN]
ethyl 2-({[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}formamido)acetate
ethyl 2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}acetate
Ethyl N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)glycinate [ACD/IUPAC Name]
Ethyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-, ethyl ester [ACD/Index Name]
N-([1,2,4]Triazolo[1,5-a]pyrimidin-2-ylcarbonyl)glycinate d'éthyle [French] [ACD/IUPAC Name]
[([1,2,4]Triazolo[1,5-a]pyrimidine-2-carbonyl)-amino]-acetic acid ethyl ester
AC1N8QH6
AGN-PC-0L8S78
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0049892 [DBID]
MFCD03074163 [DBID]

    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: 1.676
    Molar Refractivity: 62.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.36
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.83
    ACD/LogD (pH 7.4): -1.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.67
    Polar Surface Area: 98 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 166.5±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):  437.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 9.86E-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):  1736
       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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.137E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -14.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0132
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5649
   Biowin6 (MITI Non-Linear Model):   0.4754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1262
 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):  0.000131 Pa (9.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2604 E-12 cm3/molecule-sec
      Half-Life =     1.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.95
      Log Koc:  1.653 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 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:  2.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.259E+012  hours   (1.775E+011 days)
    Half-Life from Model Lake : 4.647E+013  hours   (1.936E+012 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       6.39e-009       27.7         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


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