ChemSpider 2D Image | Methyl 5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate | C8H8N4O3

Methyl 5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

  • Molecular FormulaC8H8N4O3
  • Average mass208.174 Da
  • Monoisotopic mass208.059647 Da
  • ChemSpider ID101620

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 1,7-dihydro-5-methyl-7-oxo-, methyl ester [ACD/Index Name]
[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 4,7-dihydro-5-methyl-7-oxo-, methyl ester
5-Méthyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate [ACD/IUPAC Name]
Methyl 5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
Methyl-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-carboxylat [German] [ACD/IUPAC Name]
(1,2,4)Triazolo(1,5-a)pyrimidine-2-carboxylic acid, 7-hydroxy-5-methyl-, methyl ester
[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 7-hydroxy-5-methyl-, methyl ester [ACD/Index Name]
1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLIC ACID 7-HYDROXY-5-METHYL-,METHYL ESTER
212247-97-7 [RN]
More...

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

BAS 04238268 [DBID]
ChemDiv1_009053 [DBID]
EU-0010088 [DBID]
MLS000551363 [DBID]
SMR000145288 [DBID]
ZINC00118951 [DBID]
ZINC01300484 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 301.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.4±23.2 °C
Index of Refraction: 1.708
Molar Refractivity: 50.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.70
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.70
Polar Surface Area: 83 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 63.1±7.0 dyne/cm
Molar Volume: 128.6±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  2098
       log Kow used: -0.04 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.763E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -12.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8793  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0706
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7753
 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):  8.84E-005 Pa (6.63E-007 mm Hg)
  Log Koa (Koawin est  ): 12.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0339 
       Octanol/air (Koa) model:  0.619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.551 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6026 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 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): 0.641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109
      Log Koc:  2.037 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.556E+010  hours   (3.982E+009 days)
    Half-Life from Model Lake : 1.042E+012  hours   (4.344E+010 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       5.54e-007       2.61         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

Click to predict properties on the Chemicalize site






Advertisement