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

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

  • Molecular FormulaC10H12N4O3
  • Average mass236.227 Da
  • Monoisotopic mass236.090942 Da
  • ChemSpider ID518252

More details:

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

(5-Méthyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-a]pyrimidine-2-acetic acid, 1,7-dihydro-5-methyl-7-oxo-, ethyl ester [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-2-acetic acid, 3,7-dihydro-5-methyl-7-oxo-, ethyl ester
[1,2,4]Triazolo[1,5-a]pyrimidine-2-acetic acid, 4,7-dihydro-5-methyl-7-oxo-, ethyl ester
Ethyl (5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate [ACD/IUPAC Name]
Ethyl-(5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetat [German] [ACD/IUPAC Name]
(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-acetic acid ethyl ester
212248-01-6 [RN]
ethyl (5-methyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
ethyl (5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2817/0119045 [DBID]
BAS 04238272 [DBID]
ChemDiv1_009141 [DBID]
ZINC00118955 [DBID]
ZINC01239189 [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: 342.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.2±28.4 °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: -0.43
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.28
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.63
Polar Surface Area: 83 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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  4403
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2111e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -13.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8093
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8173  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0859
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8272
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 14.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.4028 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 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): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.1
      Log Koc:  2.560 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+012  hours   (4.801E+010 days)
    Half-Life from Model Lake : 1.257E+013  hours   (5.237E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.34e-007       2.57         1000       
   Water     35.1            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 606 hr

Click to predict properties on the Chemicalize site


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