ChemSpider 2D Image | Methyl (2-ethyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate | C10H12N4O3

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

  • Molecular FormulaC10H12N4O3
  • Average mass236.227 Da
  • Monoisotopic mass236.090942 Da
  • ChemSpider ID12213859

More details:






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

(2-Éthyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acétate de méthyle [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-a]pyrimidine-5-acetic acid, 2-ethyl-4,7-dihydro-7-oxo-, methyl ester [ACD/Index Name]
Methyl (2-ethyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate [ACD/IUPAC Name]
Methyl-(2-ethyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetat [German] [ACD/IUPAC Name]
(2-Ethyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-acetic acid methyl ester
908498-20-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
methyl (2-ethyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-{a}]pyrimidin-5-yl)acetate
methyl (2-ethyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
methyl 2-(2-ethyl-7-oxo-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 473.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.3±29.3 °C
Index of Refraction: 1.660
Molar Refractivity: 59.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 56.45
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 56.45
Polar Surface Area: 86 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 160.9±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  1404
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2011e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.099E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6302
   Biowin2 (Non-Linear Model)     :   0.9171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4017
 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):  0.00397 Pa (2.98E-005 mm Hg)
  Log Koa (Koawin est  ): 11.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000755 
       Octanol/air (Koa) model:  0.186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9574 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.431 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0418 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.57
      Log Koc:  1.539 

 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 = 0.474 (BCF = 2.979)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.41E+008  hours   (3.504E+007 days)
    Half-Life from Model Lake : 9.175E+009  hours   (3.823E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.26e-005       8.39         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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